Details of the Drug

General Information of Drug (ID: DMML9AY)

Drug Name
Indolin-2-one deriv. 4b
Synonyms indolin-2-one deriv. 4b
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 343.2
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C17H15BrN2O
IUPAC Name
(3Z)-5-bromo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indol-2-one
Canonical SMILES
C1CCC2=C(C1)C=C(N2)/C=C\\3/C4=C(C=CC(=C4)Br)NC3=O
InChI
InChI=1S/C17H15BrN2O/c18-11-5-6-16-13(8-11)14(17(21)20-16)9-12-7-10-3-1-2-4-15(10)19-12/h5-9,19H,1-4H2,(H,20,21)/b14-9-
InChIKey
RFHPWPWVGFSLOP-ZROIWOOFSA-N
Cross-matching ID
PubChem CID
5329155
CAS Number
288144-20-7
TTD ID
D00GVV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Vascular endothelial growth factor receptor 2 (KDR) TTUTJGQ VGFR2_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Vascular endothelial growth factor receptor 2 (KDR) DTT KDR 1.98E-01 0.11 0.2
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Design, synthesis, and evaluations of substituted 3-[(3- or 4-carboxyethylpyrrol-2-yl)methylidenyl]indolin-2-ones as inhibitors of VEGF, FGF, and P... J Med Chem. 1999 Dec 16;42(25):5120-30.
2 Identification of substituted 3-[(4,5,6, 7-tetrahydro-1H-indol-2-yl)methylene]-1,3-dihydroindol-2-ones as growth factor receptor inhibitors for VEGF-R2 (Flk-1/KDR), FGF-R1, and PDGF-Rbeta tyrosine kinases. J Med Chem. 2000 Jul 13;43(14):2655-63.