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Basic Description
| Synonyms | 2362-25-6 | Benzamide, N,N'-1,3-phenylenebis[4-amino- | Oprea1_209403 | MLS001202899 | CHEMBL421431 | SCHEMBL2126663 | DTXSID20354077 | HMS2841O04 | STL089888 | AKOS000634907 | 1,3-di(4-aminophenylcarboxamido)benzene | SMR000518644 | GI-560708 | N,N'-benzene-1,3-diylbis(4-aminoben |
|---|---|
| Specifications & Purity | 10mM in DMSO |
| Storage Temp | Store at -80°C |
| Shipped In |
Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available. |
| Product Description |
inhibitors of BCR-ABL tyrosine kinase |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Benzenoids
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Class
Benzene and substituted derivatives
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Subclass
Anilides
- Level5 Aromatic anilides
- Level6 Benzanilides
- Level5 Aromatic anilides
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Subclass
Anilides
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Class
Benzene and substituted derivatives
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Superclass
Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Anilides |
| Intermediate Tree Nodes | Aromatic anilides |
| Direct Parent | Benzanilides |
| Alternative Parents | Aminobenzoic acids and derivatives Benzamides Benzoyl derivatives Aniline and substituted anilines Secondary carboxylic acid amides Amino acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzanilide - Aminobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. |
| External Descriptors | Not available |
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Product Properties
| ALogP | 1.906 |
|---|---|
| hba_count | 2 |
| HBD Count | 4 |
| Rotatable Bond | 4 |
Associated Targets(Human)
VDR
Tclin
Vitamin D receptor (26531 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PLK1
Tchem
Serine/threonine-protein kinase PLK1 (28605 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
K562 (73714 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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POLI
Tchem
DNA polymerase iota (116820 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KDM4A
Tchem
Lysine-specific demethylase 4A (52245 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TDP1
Tchem
Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Luciferin 4-monooxygenase (66902 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Names and Identifiers
| IUPAC Name | 4-amino-N-[3-[(4-aminobenzoyl)amino]phenyl]benzamide |
|---|---|
| INCHI | InChI=1S/C20H18N4O2/c21-15-8-4-13(5-9-15)19(25)23-17-2-1-3-18(12-17)24-20(26)14-6-10-16(22)11-7-14/h1-12H,21-22H2,(H,23,25)(H,24,26) |
| InChIKey | OEIUYPYXOYZUAX-UHFFFAOYSA-N |
| Smiles | C1=CC(=CC(=C1)NC(=O)C2=CC=C(C=C2)N)NC(=O)C3=CC=C(C=C3)N |
| Isomeric SMILES | C1=CC(=CC(=C1)NC(=O)C2=CC=C(C=C2)N)NC(=O)C3=CC=C(C=C3)N |
| Molecular Weight | 346.38 |
| Reaxy-Rn | 2821343 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2821343&ln= |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| DMSO(mM) Max Solubility | 10 |
|---|---|
| Molecular Weight | 346.400 g/mol |
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 346.143 Da |
| Monoisotopic Mass | 346.143 Da |
| Topological Polar Surface Area | 110.000 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 440.000 |
| 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
Reviews
Customer Reviews
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