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NIBR-0213 , CAS No.N612293, Antagonist of S1P 1 receptor

COA COA
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Item Number
N612293
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N612293-5mg
5mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$1,334.90
N612293-25mg
25mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$2,001.90
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S1P1 receptor Antagonist (7)

Basic Description

Specifications & Purity Moligand™
Grade Moligand™
Action Type ANTAGONIST
Mechanism of action Antagonist of S1P 1 receptor

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Benzenoids
Class Benzene and substituted derivatives
Subclass Benzoic acids and derivatives
Intermediate Tree Nodes Benzamides - Hippuric acids and derivatives
Direct Parent Hippuric acids
Alternative Parents N-acyl-alpha amino acids  Biphenyls and derivatives  Alanine and derivatives  m-Xylenes  Phenylalkylamines  Aniline and substituted anilines  Benzoyl derivatives  Toluenes  Secondary alkylarylamines  Chlorobenzenes  Aryl chlorides  Secondary carboxylic acid amides  Amino acids  Monocarboxylic acids and derivatives  Carboxylic acids  Carbonyl compounds  Hydrocarbon derivatives  Organic oxides  Organochlorides  
Molecular Framework Aromatic homomonocyclic compounds
Substituents N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Hippuric acid - Biphenyl - Alanine or derivatives - Alpha-amino acid or derivatives - M-xylene - Aniline or substituted anilines - Phenylalkylamine - Xylene - Benzoyl - Toluene - Chlorobenzene - Aralkylamine - Secondary aliphatic/aromatic amine - Halobenzene - Aryl halide - Aryl chloride - Amino acid or derivatives - Amino acid - Carboxamide group - Secondary carboxylic acid amide - Secondary amine - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
Description This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
External Descriptors Not available

Associated Targets(Human)

S1PR1 Tclin Sphingosine 1-phosphate receptor 1 (3 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CSNK1D Tchem Casein kinase I delta (4546 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
S1PR4 Tclin Sphingosine 1-phosphate receptor Edg-6 (1041 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
S1PR3 Tclin Sphingosine 1-phosphate receptor Edg-3 (2543 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
S1PR2 Tchem Sphingosine 1-phosphate receptor Edg-5 (1593 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
S1PR5 Tclin Sphingosine 1-phosphate receptor Edg-8 (813 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
C5AR1 Tclin C5a anaphylatoxin chemotactic receptor (2677 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Homo sapiens (32628 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
U2OS (164939 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CX3CR1 Tchem C-X3-C chemokine receptor 1 (1686 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
FPR2 Tchem Lipoxin A4 receptor (3472 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
FFAR4 Tchem G-protein coupled receptor 120 (2999 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
GPR35 Tchem G-protein coupled receptor 35 (2643 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
BRPF1 Tchem Peregrin (2217 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HEK-293T (167025 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

Aplnr Apelin receptor (201 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Mapk1 MAP kinase ERK2 (650 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Gpr119 Glucose-dependent insulinotropic receptor (270 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 (2S)-2-[[4-[3-[[(1R)-1-(4-chloro-3-methylphenyl)ethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid
INCHI InChI=1S/C27H29ClN2O3/c1-15-11-20(9-10-24(15)28)18(4)29-23-8-6-7-21(14-23)22-12-16(2)25(17(3)13-22)26(31)30-19(5)27(32)33/h6-14,18-19,29H,1-5H3,(H,30,31)(H,32,33)/t18-,19+/m1/s1
InChIKey KYHUARFFBDLROH-MOPGFXCFSA-N
Smiles OC(=O)[C@@H](NC(=O)c1c(C)cc(cc1C)c1cccc(c1)N[C@@H](c1ccc(c(c1)C)Cl)C)C
Isomeric SMILES CC1=CC(=CC(=C1C(=O)N[C@@H](C)C(=O)O)C)C2=CC(=CC=C2)N[C@H](C)C3=CC(=C(C=C3)Cl)C
PubChem CID 59393720

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Chemical and Physical Properties

Molecular Weight 465.000 g/mol
XLogP3 6.400
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 4
Rotatable Bond Count 7
Exact Mass 464.187 Da
Monoisotopic Mass 464.187 Da
Topological Polar Surface Area 78.400 Ų
Heavy Atom Count 33
Formal Charge 0
Complexity 662.000
Isotope Atom Count 0
Defined Atom Stereocenter Count 2
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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