Details of the Drug

General Information of Drug (ID: DMODGJU)

Drug Name
KRN633
Synonyms KRN-633; VEGF Receptor Tyrosine Kinase Inhibitor III, KRN633; KRN633, KRN-633, KRN 633; N-(2-Chloro-4-((6,7-dimethoxy-4-quinazolinyl)oxy)phenyl)-N′-propylurea
Indication
Disease Entry ICD 11 Status REF
Glioma 2A00.0 Phase 1 [1]
Solid tumour/cancer 2A00-2F9Z Phase 1 [1]
Therapeutic Class
Anticancer Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 416.9
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C20H21ClN4O4
IUPAC Name
1-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-propylurea
Canonical SMILES
CCCNC(=O)NC1=C(C=C(C=C1)OC2=NC=NC3=CC(=C(C=C32)OC)OC)Cl
InChI
InChI=1S/C20H21ClN4O4/c1-4-7-22-20(26)25-15-6-5-12(8-14(15)21)29-19-13-9-17(27-2)18(28-3)10-16(13)23-11-24-19/h5-6,8-11H,4,7H2,1-3H3,(H2,22,25,26)
InChIKey
VPBYZLCHOKSGRX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9549295
CAS Number
286370-15-8
TTD ID
D07HRU
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

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 Glioma
ICD Disease Classification 2A00.0
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 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6057).
2 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.