Details of the Drug

General Information of Drug (ID: DMWXCYA)

Drug Name
VEGF receptor 2 kinase inhibitor I
Synonyms
VEGF Receptor 2 Kinase Inhibitor I; UNII-U07H877HUF; CHEMBL86943; U07H877HUF; 15966-93-5; (Z)-3-[(2,4-Dimethyl-3-(ethoxycarbonyl)pyrrol-5-yl)methylidenyl]indolin-2-one; Vegfr-2 inhi; ethyl 2,4-dimethyl-5-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrole-3-carboxylate; Ethyl 2,4-dimethyl-5-(((3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene)methyl)-1H-pyrrole-3-carboxylate; AC1O4WEX; K00004; Vegfr 2 kinase inhibitor I; SCHEMBL378979; VEGFR2 KiN/Ase Inhibitor I; GTPL6053; MolPort-044-561-167; HMS3229O05; ZINC3875265
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) 310.3
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H18N2O3
IUPAC Name
ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
Canonical SMILES
CCOC(=O)C1=C(NC(=C1C)/C=C\\2/C3=CC=CC=C3NC2=O)C
InChI
InChI=1S/C18H18N2O3/c1-4-23-18(22)16-10(2)15(19-11(16)3)9-13-12-7-5-6-8-14(12)20-17(13)21/h5-9,19H,4H2,1-3H3,(H,20,21)/b13-9-
InChIKey
PMUJUSJUVIXDQC-LCYFTJDESA-N
Cross-matching ID
PubChem CID
6419834
CAS Number
15966-93-5
TTD ID
D07OSK

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 [1]
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 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. J Med Chem. 1998 Jul 2;41(14):2588-603.