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
ChEBI ID
CHEMBL86943
CAS Number
15966-93-5
UNII
U07H877HUF
DrugBank ID
DB17061
TTD ID
D07OSK
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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]
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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.