3-[1-(1-Methyl-1H-pyrrol-2-yl)-meth-(Z)-ylidene]-1,3-dihydro-indol-2-one

ID: ALA86631

Chembl Id: CHEMBL86631

PubChem CID: 6536705

Max Phase: Preclinical

Molecular Formula: C14H12N2O

Molecular Weight: 224.26

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cn1cccc1/C=C1\C(=O)Nc2ccccc21

Standard InChI:  InChI=1S/C14H12N2O/c1-16-8-4-5-10(16)9-12-11-6-2-3-7-13(11)15-14(12)17/h2-9H,1H3,(H,15,17)/b12-9-

Standard InChI Key:  WSUCIBGSTGQSRL-XFXZXTDPSA-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: 224.26Molecular Weight (Monoisotopic): 224.0950AlogP: 2.52#Rotatable Bonds: 1
Polar Surface Area: 34.03Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 11.29CX Basic pKa: CX LogP: 2.49CX LogD: 2.49
Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.74Np Likeness Score: -0.91

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