I2208050Determine the necessary mass, volume, or concentration for preparing a solution.
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Basic Description
| Synonyms | CCG-36481 | SR-01000721857-3 | cid_5323583 | NCIMech_000191 | Opera_ID_823 | 5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpyridine-2-carboxylic acid | CS-0087029 | Rufocromomycine | SCHEMBL17111078 | Strep |
|---|---|
| Specifications & Purity | Moligand™, ≥95% |
| Storage Temp | Store at -20°C |
| Shipped In |
Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available. |
| Grade | Moligand™ |
| Action Type | INHIBITOR |
| Mechanism of action | Inhibitor of peptidyl arginine deiminase 3;Inhibitor of peptidyl arginine deiminase 4 |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Organoheterocyclic compounds
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Class
Pyridines and derivatives
- Subclass Bipyridines and oligopyridines
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Class
Pyridines and derivatives
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Superclass
Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyridines and derivatives |
| Subclass | Bipyridines and oligopyridines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Bipyridines and oligopyridines |
| Alternative Parents | Phenylpyridines Quinoline quinones Dimethoxybenzenes Hydroquinolines Methoxyphenols Pyridinecarboxylic acids Phenoxy compounds Aryl ketones Anisoles 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Aminopyridines and derivatives Methylpyridines Heteroaromatic compounds Vinylogous esters Vinylogous amides Amino acids Monocarboxylic acids and derivatives Enamines Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organopnictogen compounds Monoalkylamines |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 4-phenylpyridine - Quinoline quinone - Bipyridine - Methoxyphenol - Dihydroquinoline - Dimethoxybenzene - O-dimethoxybenzene - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Phenol ether - Phenoxy compound - Methoxybenzene - Anisole - Aryl ketone - Methylpyridine - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Aminopyridine - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Vinylogous ester - Ketone - Amino acid or derivatives - Amino acid - Azacycle - Carboxylic acid derivative - Carboxylic acid - Enamine - Ether - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other. |
| External Descriptors | pyridines - quinolone |
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Associated Targets(Human)
PADI4
Tchem
Protein-arginine deiminase type-4 (0 Activities)
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
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PADI3
Tchem
Protein-arginine deiminase type-3 (1 Activities)
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
VDR
Tclin
Vitamin D receptor (26531 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MAOA
Tclin
Monoamine oxidase A (11911 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ACHE
Tclin
Acetylcholinesterase (18204 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PTH1R
Tclin
Parathyroid hormone receptor (47172 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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POLB
Tchem
DNA polymerase beta (23632 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MPI
Tchem
Mannose-6-phosphate isomerase (940 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PIN1
Tchem
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ATM
Tchem
Serine-protein kinase ATM (4198 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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A498 (42825 Activities)
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ACHN (49357 Activities)
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CAKI-1 (44928 Activities)
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CCRF-CEM (65223 Activities)
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COLO 205 (50209 Activities)
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DLD-1 (17511 Activities)
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DMS-273 (14108 Activities)
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DU-145 (51482 Activities)
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HL-60 (67320 Activities)
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HT-29 (80576 Activities)
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K562 (73714 Activities)
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KM12 (47707 Activities)
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M14 (47487 Activities)
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MCF7 (126967 Activities)
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MOLT-4 (49676 Activities)
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OVCAR-3 (48710 Activities)
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OVCAR-4 (44535 Activities)
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OVCAR-5 (45555 Activities)
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OVCAR-8 (47708 Activities)
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PC-3 (62116 Activities)
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RPMI-8226 (44974 Activities)
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RXF 393 (41971 Activities)
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SF-295 (48000 Activities)
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SH-SY5Y (11521 Activities)
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SK-MEL-2 (46422 Activities)
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SK-MEL-28 (48833 Activities)
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SK-MEL-5 (47095 Activities)
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SK-OV-3 (52876 Activities)
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SN12C (47755 Activities)
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SNB-19 (46794 Activities)
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SNB-78 (14240 Activities)
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TK-10 (45540 Activities)
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U-251 (51189 Activities)
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UACC-257 (46019 Activities)
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UACC-62 (47335 Activities)
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UO-31 (46270 Activities)
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XF498 (12972 Activities)
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786-0 (47912 Activities)
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A549 (127892 Activities)
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NCI/ADR-RES (33767 Activities)
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T47D (39041 Activities)
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EKVX (44102 Activities)
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Associated Targets(non-human)
tat
Human immunodeficiency virus type 1 Tat protein (75 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mapk1
MAP kinase ERK2 (650 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Faah
Anandamide amidohydrolase (3907 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Pseudomonas aeruginosa (123386 Activities)
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Klebsiella pneumoniae (43867 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Salmonella enterica subsp. enterica serovar Gallinarum (105 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Staphylococcus aureus (210822 Activities)
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Acinetobacter baumannii (41033 Activities)
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Escherichia coli (133304 Activities)
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Bacillus subtilis (32866 Activities)
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Saccharomyces cerevisiae (19171 Activities)
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Mycolicibacterium smegmatis (8003 Activities)
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Plasmodium falciparum (966862 Activities)
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Cryptococcus neoformans (21258 Activities)
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Candida albicans (78123 Activities)
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Mus musculus (284745 Activities)
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Lepidium sativum (398 Activities)
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B16 (5829 Activities)
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L1210 (27553 Activities)
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P388 (20296 Activities)
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P388/ADR (1216 Activities)
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GCN5
Histone acetyltransferase GCN5 (89 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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pfk
6-phospho-1-fructokinase (7870 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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BCHE
Cholinesterase (8742 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mapt
Microtubule-associated protein tau (6 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Nfe2l2
Nuclear factor erythroid 2-related factor 2 (214 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Rorc
Nuclear receptor ROR-gamma (89407 Activities)
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fba
Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Impa1
Inositol monophosphatase 1 (16203 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ffp
4'-phosphopantetheinyl transferase ffp (24982 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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NS1
Nonstructural protein 1 (33327 Activities)
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Phosphoglycerate kinase, glycosomal (2184 Activities)
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Names and Identifiers
| Pubchem Sid | 504750865 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504750865 |
| IUPAC Name | 5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpyridine-2-carboxylic acid |
| INCHI | InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34) |
| InChIKey | PVYJZLYGTZKPJE-UHFFFAOYSA-N |
| Smiles | CC1=C(C(=C(N=C1C(=O)O)C2=NC3=C(C=C2)C(=O)C(=C(C3=O)N)OC)N)C4=C(C(=C(C=C4)OC)OC)O |
| Isomeric SMILES | CC1=C(C(=C(N=C1C(=O)O)C2=NC3=C(C=C2)C(=O)C(=C(C3=O)N)OC)N)C4=C(C(=C(C=C4)OC)OC)O |
| WGK Germany | 3 |
| RTECS | TJ7350000 |
| PubChem CID | 5298 |
| UN Number | 3462 |
| Molecular Weight | 506.46 |
| Beilstein | 599390 |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 506.500 g/mol |
|---|---|
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 6 |
| Exact Mass | 506.144 Da |
| Monoisotopic Mass | 506.144 Da |
| Topological Polar Surface Area | 197.000 Ų |
| Heavy Atom Count | 37 |
| Formal Charge | 0 |
| Complexity | 944.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Solution Calculators
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