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
Topological Polar Surface Area (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.
2 Preclinical overview of sorafenib, a multikinase inhibitor that targets both Raf and VEGF and PDGF receptor tyrosine kinase signaling.Mol Cancer Ther.2008 Oct;7(10):3129-40.
3 Anthranilic acid amides: a novel class of antiangiogenic VEGF receptor kinase inhibitors. J Med Chem. 2002 Dec 19;45(26):5687-93.
4 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
5 2006 drug approvals: finding the niche. Nat Rev Drug Discov. 2007 Feb;6(2):99-101.
6 Nat Rev Drug Discov. 2013 Feb;12(2):87-90.
7 A comparison of physicochemical property profiles of marketed oral drugs and orally bioavailable anti-cancer protein kinase inhibitors in clinical development. Curr Top Med Chem. 2007;7(14):1408-22.
8 Hughes B: 2009 FDA drug approvals. Nat Rev Drug Discov. 2010 Feb;9(2):89-92.
9 Clinical pipeline report, company report or official report of Exelixis (2011).
10 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services
11 Emerging drugs for ovarian cancer. Expert Opin Emerg Drugs. 2008 Sep;13(3):523-36.