4-[2-Oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl]-benzoic acid

ID: ALA313259

Chembl Id: CHEMBL313259

PubChem CID: 2365265

Max Phase: Preclinical

Molecular Formula: C16H11NO3

Molecular Weight: 265.27

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1Nc2ccccc2/C1=C/c1ccc(C(=O)O)cc1

Standard InChI:  InChI=1S/C16H11NO3/c18-15-13(12-3-1-2-4-14(12)17-15)9-10-5-7-11(8-6-10)16(19)20/h1-9H,(H,17,18)(H,19,20)/b13-9-

Standard InChI Key:  YILTUWKDVMACDH-LCYFTJDESA-N

Associated Targets(Human)

PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Flt1 Vascular endothelial growth factor receptor 1 (61 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: 265.27Molecular Weight (Monoisotopic): 265.0739AlogP: 2.88#Rotatable Bonds: 2
Polar Surface Area: 66.40Molecular Species: ACIDHBA: 2HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 4.08CX Basic pKa: CX LogP: 2.92CX LogD: -0.19
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.82Np Likeness Score: -0.20

References

1. Sun L, Tran N, Tang F, App H, Hirth P, McMahon G, Tang C..  (1998)  Synthesis and biological evaluations of 3-substituted indolin-2-ones: a novel class of tyrosine kinase inhibitors that exhibit selectivity toward particular receptor tyrosine kinases.,  41  (14): [PMID:9651163] [10.1021/jm980123i]

Source