Details of the Drug

General Information of Drug (ID: DMYUL9J)

Drug Name

4-biphenyl-2-ylethynyl-6,7-dimethoxy-quinazoline

Synonyms

CHEMBL250924; 4-biphenyl-2-ylethynyl-6,7-dimethoxy-quinazoline; BDBM50222419

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): 1

Molecular Weight (mw)

366.4

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C24H18N2O2
IUPAC Name: 6,7-dimethoxy-4-[2-(2-phenylphenyl)ethynyl]quinazoline
Canonical SMILES: COC1=C(C=C2C(=C1)C(=NC=N2)C#CC3=CC=CC=C3C4=CC=CC=C4)OC
InChI: InChI=1S/C24H18N2O2/c1-27-23-14-20-21(25-16-26-22(20)15-24(23)28-2)13-12-18-10-6-7-11-19(18)17-8-4-3-5-9-17/h3-11,14-16H,1-2H3
InChIKey: ZUBUFJOEYHKFCQ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Epidermal growth factor receptor (EGFR)	TTGKNB4	EGFR_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Epidermal growth factor receptor (EGFR)	DTT	EGFR	5.84E-05	0.32	0.55

Molecular Expression Atlas (MEA)

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References

1	Synthesis and inhibitory activity of 4-alkynyl and 4-alkenylquinazolines: identification of new scaffolds for potent EGFR tyrosine kinase inhibitors. Bioorg Med Chem Lett. 2007 Nov 1;17(21):5863-7.