Details of the Drug

General Information of Drug (ID: DMBI40Y)

Drug Name

6,7-dimethoxy-4-(4-phenylbut-1-ynyl)quinazoline

Synonyms

CHEMBL250318; 6,7-dimethoxy-4-(4-phenylbut-1-ynyl)quinazoline; BDBM50222435

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)

318.4

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H18N2O2
IUPAC Name: 6,7-dimethoxy-4-(4-phenylbut-1-ynyl)quinazoline
Canonical SMILES: COC1=C(C=C2C(=C1)C(=NC=N2)C#CCCC3=CC=CC=C3)OC
InChI: InChI=1S/C20H18N2O2/c1-23-19-12-16-17(21-14-22-18(16)13-20(19)24-2)11-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,12-14H,6,10H2,1-2H3
InChIKey: UJTHKWFURJCQDD-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]

------------------------------------------------------------------------------------

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

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

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.