Details of the Drug

General Information of Drug (ID: DMH6I4E)

Drug Name
3-(2-Bromophenyl)-2-thioxo-(1H )-quinazolin-4-one
Synonyms CHEMBL496735; SCHEMBL18239972
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) 333.2
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C14H9BrN2OS
IUPAC Name
3-(2-bromophenyl)-2-sulfanylidene-1H-quinazolin-4-one
Canonical SMILES
C1=CC=C2C(=C1)C(=O)N(C(=S)N2)C3=CC=CC=C3Br
InChI
InChI=1S/C14H9BrN2OS/c15-10-6-2-4-8-12(10)17-13(18)9-5-1-3-7-11(9)16-14(17)19/h1-8H,(H,16,19)
InChIKey
FHKTYFZUNGXFGS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11427575
TTD ID
D06PUS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
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 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 CODES, a novel procedure for ligand-based virtual screening: PDE7 inhibitors as an application example. Eur J Med Chem. 2008 Jul;43(7):1349-59.