Details of the Drug

General Information of Drug (ID: DMQC4HV)

Drug Name
Isoindolinone Urea derivative
Synonyms CHEMBL184971
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 509.6
Topological Polar Surface Area (xlogp) 4.3
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C32H35N3O3
IUPAC Name
N,N-dimethyl-5-[14-oxo-7-(propan-2-yloxymethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl]pentanamide
Canonical SMILES
CC(C)OCC1=CC2=C(C=C1)N(C3=C2C4=C(C5=C3CC6=CC=CC=C65)C(=O)NC4)CCCCC(=O)N(C)C
InChI
InChI=1S/C32H35N3O3/c1-19(2)38-18-20-12-13-26-23(15-20)29-25-17-33-32(37)30(25)28-22-10-6-5-9-21(22)16-24(28)31(29)35(26)14-8-7-11-27(36)34(3)4/h5-6,9-10,12-13,15,19H,7-8,11,14,16-18H2,1-4H3,(H,33,37)
InChIKey
FBRQJIGPZJLFIQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44394105
TTD ID
D02AOT

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 Isoindolinone ureas: a novel class of KDR kinase inhibitors. Bioorg Med Chem Lett. 2004 Sep 6;14(17):4505-9.
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.