Details of the Drug

General Information of Drug (ID: DMFO8DR)

Drug Name

(4-Phenoxy-phenyl)-quinazolin-4-yl-amine

Synonyms

CHEMBL304760; N-(4-phenoxyphenyl)quinazolin-4-amine; (4-Phenoxy-phenyl)-quinazolin-4-yl-amine; AC1LEH7Z; Neuro1_000298; Oprea1_168469; SCHEMBL5568872; MolPort-000-668-533; ZINC104659; BDBM50092231; STK918072; (4-phenoxyphenyl)quinazolin-4-ylamine; AKOS002241807; N-(4-Phenoxyphenyl)-4-quinazolinamine; MCULE-2087445269; ST50197248; EU-0074581; SR-01000459365

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)

313.4

Logarithm of the Partition Coefficient (xlogp)

5.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H15N3O
IUPAC Name: N-(4-phenoxyphenyl)quinazolin-4-amine
Canonical SMILES: C1=CC=C(C=C1)OC2=CC=C(C=C2)NC3=NC=NC4=CC=CC=C43
InChI: InChI=1S/C20H15N3O/c1-2-6-16(7-3-1)24-17-12-10-15(11-13-17)23-20-18-8-4-5-9-19(18)21-14-22-20/h1-14H,(H,21,22,23)
InChIKey: RJOICMFRJBMONF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 712152
TTD ID: D07AIB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiopoietin 1 receptor (TEK)	TT9VGXW	TIE2_HUMAN	Inhibitor	[1]
LCK tyrosine protein kinase (LCK)	TT860QF	LCK_HUMAN	Inhibitor	[1]
Vascular endothelial growth factor receptor 2 (KDR)	TTUTJGQ	VGFR2_HUMAN	Inhibitor	[1]

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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

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Pyrrolo[2,3-d]pyrimidines containing an extended 5-substituent as potent and selective inhibitors of lck I. Bioorg Med Chem Lett. 2000 Oct 2;10(19):2167-70.