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]
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
ChEBI ID
CHEMBL119841
TTD ID
D01TOR
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 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) 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.