Details of the Drug

General Information of Drug (ID: DM3X50C)

Drug Name

Benzyl-(2-phenyl-quinazolin-4-yl)-amine

Synonyms

Benzyl-(2-phenyl-quinazolin-4-yl)-amine; N-Benzyl-2-phenyl-4-quinazolinamine; CHEMBL72650; N-benzyl-2-phenylquinazolin-4-amine; AC1LFMYC; BAS 01023367; Oprea1_781281; Oprea1_710967; MLS001210388; SCHEMBL1083763; MolPort-001-952-692; HMS2816J14; KUC104420N; ZINC274067; STL227888; BDBM50033296; KSC-1-145; benzyl(2-phenylquinazolin-4-yl)amine; AKOS000533392; MCULE-1161339740; SMR000515839

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)

311.4

Logarithm of the Partition Coefficient (xlogp)

5.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C21H17N3
IUPAC Name: N-benzyl-2-phenylquinazolin-4-amine
Canonical SMILES: C1=CC=C(C=C1)CNC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4
InChI: InChI=1S/C21H17N3/c1-3-9-16(10-4-1)15-22-21-18-13-7-8-14-19(18)23-20(24-21)17-11-5-2-6-12-17/h1-14H,15H2,(H,22,23,24)
InChIKey: WXCHSHPXEPXKFN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 780643
TTD ID: D0J7GF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine transporter (DAT)	TTVBI8W	SC6A3_HUMAN	Inhibitor	[2]
Phosphodiesterase 4A (PDE4A)	TTZ97H5	PDE4A_HUMAN	Inhibitor	[1]
Phosphodiesterase 4B (PDE4B)	TTVIAT9	PDE4B_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Phosphodiesterase 4A (PDE4A)	DTT	PDE4A	9.26E-01	-3.01E-03	-0.01
Phosphodiesterase 4B (PDE4B)	DTT	PDE4B	2.75E-01	-0.13	-0.3
Dopamine transporter (DAT)	DTT	SLC6A3	1.08E-03	-3.08	-1.99

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Discovery of potent cyclic GMP phosphodiesterase inhibitors. 2-Pyridyl- and 2-imidazolylquinazolines possessing cyclic GMP phosphodiesterase and th... J Med Chem. 1995 Sep 1;38(18):3547-57.
2	Identification of a novel partial inhibitor of dopamine transporter among 4-substituted 2-phenylquinazolines. Bioorg Med Chem Lett. 2002 Aug 19;12(16):2225-8.