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]
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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: CHEBI:92732
CAS Number: 690206-97-4
TTD ID: D0C6KI

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.