Details of the Drug

General Information of Drug (ID: DMXON4L)

Drug Name
CB-676475
Synonyms
690206-97-4; ZM 306416; ZM306416; ZM-306416; N-(4-chloro-2-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine; ZM-306416(CB 676475); CB-676475; CHEMBL150315; AK174923; CB 676475; Anilinoquinazoline deriv. 4; AC1NS5UJ; SCHEMBL3012896; BDBM4621; GTPL8245; CTK8E8823; CHEBI:92732; DTXSID90416176; AOB6790; MolPort-035-395-727; HMS3651N06; BCP06445; ZINC2583789; HSCI1_000042; s2897; 2820AH; AKOS025404926; SB16593; CS-1349; KS-00000T57; NCGC00167747-01; SC-95590; DA-41680; CB676475; HY-13785; AB0165814; RT-016341; KB-299318; SW219943-1; FT-0706412; S-7773
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): 0 Molecular Weight (mw) 333.74
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C16H13ClFN3O2
IUPAC Name
N-(4-chloro-2-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine
Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C=C(C=C3)Cl)F)OC
InChI
InChI=1S/C16H13ClFN3O2/c1-22-14-6-10-13(7-15(14)23-2)19-8-20-16(10)21-12-4-3-9(17)5-11(12)18/h3-8H,1-2H3,(H,19,20,21)
InChIKey
YHUIUSRCUKUUQA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5329006
ChEBI ID
CHEMBL150315
CAS Number
690206-97-4
TTD ID
D0C6KI
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP 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]
Vascular endothelial growth factor receptor 3 (FLT-4) TTDCBX5 VGFR3_HUMAN Inhibitor [2]
VEGFR1 messenger RNA (VEGFR1 mRNA) TT1VAUK VGFR1_HUMAN Inhibitor [3]
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
Vascular endothelial growth factor receptor 3 (FLT-4) DTT FLT4 6.00E-01 -0.04 -0.23
VEGFR1 messenger RNA (VEGFR1 mRNA) DTT FLT1 1.64E-05 0.29 0.51
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: 8245).
2 Synthesis of a novel biotin-tagged photoaffinity probe for VEGF receptor tyrosine kinases. Bioorg Med Chem Lett. 2006 Jan 1;16(1):129-33.
3 Synthesis and biological activity of N(4)-phenylsubstituted-6-(2,4-dichloro phenylmethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamines as vascular endo... Bioorg Med Chem. 2010 May 15;18(10):3575-87.