Details of the Drug

General Information of Drug (ID: DMH318X)

Drug Name
Benzyl-(2-thiophen-2-yl-quinazolin-4-yl)-amine
Synonyms CHEMBL117108; Benzyl-(2-thiophen-2-yl-quinazolin-4-yl)-amine; MLS000334673; SCHEMBL7287132; AC1MA981; HMS3383C08; HMS2596E12; BDBM50033291; MCULE-3637836664; NCGC00184968-01; SMR000249431
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) 317.4
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H15N3S
IUPAC Name
N-benzyl-2-thiophen-2-ylquinazolin-4-amine
Canonical SMILES
C1=CC=C(C=C1)CNC2=NC(=NC3=CC=CC=C32)C4=CC=CS4
InChI
InChI=1S/C19H15N3S/c1-2-7-14(8-3-1)13-20-18-15-9-4-5-10-16(15)21-19(22-18)17-11-6-12-23-17/h1-12H,13H2,(H,20,21,22)
InChIKey
XITKIGBKTNSGCP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2573787
TTD ID
D02NWF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phosphodiesterase 4A (PDE4A) TTZ97H5 PDE4A_HUMAN Inhibitor [1]
Phosphodiesterase 4B (PDE4B) TTVIAT9 PDE4B_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
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.