Details of the Drug

General Information of Drug (ID: DMYDGCI)

Drug Name

Benzyl-(2-pyridin-3-yl-quinazolin-4-yl)-amine

Synonyms

CHEMBL119841; AC1LDIC6; Benzyl-(2-pyridin-3-yl-quinazolin-4-yl)-amine; Oprea1_641196; MLS001163907; cid_667555; ZINC5903; SCHEMBL7286130; MolPort-002-565-372; HMS2878H17; PCOP-956263; BDBM50033284; STK536221; NCGC00012858; AKOS001104531; MCULE-1376892352; NCGC00012858-02; SMR000539306; benzyl(2-(3-pyridyl)quinazolin-4-yl)amine; N-benzyl-2-pyridin-3-ylquinazolin-4-amine; N-Benzyl-2-(3-pyridinyl)quinazolin-4-amine; ST50015136; N-benzyl-2-(pyridin-3-yl)quinazolin-4-amine

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)

312.4

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H16N4
IUPAC Name: N-benzyl-2-pyridin-3-ylquinazolin-4-amine
Canonical SMILES: C1=CC=C(C=C1)CNC2=NC(=NC3=CC=CC=C32)C4=CN=CC=C4
InChI: InChI=1S/C20H16N4/c1-2-7-15(8-3-1)13-22-20-17-10-4-5-11-18(17)23-19(24-20)16-9-6-12-21-14-16/h1-12,14H,13H2,(H,22,23,24)
InChIKey: AELMNLIYFALJIR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 667555
TTD ID: D01TOR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phosphodiesterase 2A (PDE2A)	TTJGW1Z	PDE2A_HUMAN	Inhibitor	[1]
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

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
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

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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.