(S)-2-((S)-2-(4-(4-(2-nitrovinyl)phenoxysulfonyl)benzamido)propanamido)propanoic acid

ID: ALA490775

Chembl Id: CHEMBL490775

PubChem CID: 14862546

Max Phase: Preclinical

Molecular Formula: C21H21N3O9S

Molecular Weight: 491.48

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)[C@H](C)NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1)C(=O)O

Standard InChI:  InChI=1S/C21H21N3O9S/c1-13(19(25)23-14(2)21(27)28)22-20(26)16-5-9-18(10-6-16)34(31,32)33-17-7-3-15(4-8-17)11-12-24(29)30/h3-14H,1-2H3,(H,22,26)(H,23,25)(H,27,28)/b12-11+/t13-,14-/m0/s1

Standard InChI Key:  FUJQYXNKCSRFSS-GHYUOPHCSA-N

Associated Targets(Human)

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

ABL Tyrosine-protein kinase V-ABL (68 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 491.48Molecular Weight (Monoisotopic): 491.0999AlogP: 1.41#Rotatable Bonds: 10
Polar Surface Area: 182.01Molecular Species: ACIDHBA: 8HBD: 3
#RO5 Violations: HBA (Lipinski): 12HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.20CX Basic pKa: CX LogP: 1.94CX LogD: -1.51
Aromatic Rings: 2Heavy Atoms: 34QED Weighted: 0.25Np Likeness Score: -0.47

References

1. Chang CJ, Geahlen RL..  (1992)  Protein-tyrosine kinase inhibition: mechanism-based discovery of antitumor agents.,  55  (11): [PMID:1479375] [10.1021/np50089a001]

Source