Details of the Drug

General Information of Drug (ID: DMZGLHJ)

Drug Name
BAS-0338868
Synonyms
BAS-0338868; CHEMBL378903; N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide; N-(5-Phenethyl-[1,3,4]thiadiazol-2-yl)-benzamide; AC1LGHJD; BAS 00338868; Oprea1_674367; Oprea1_387539; MLS001208166; cid_821478; MolPort-001-925-654; ZINC338374; HMS2838C05; BDBM50187578; AKOS000542350; MCULE-7705926672; SMR000513539
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) 309.4
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H15N3OS
IUPAC Name
N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
Canonical SMILES
C1=CC=C(C=C1)CCC2=NN=C(S2)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H15N3OS/c21-16(14-9-5-2-6-10-14)18-17-20-19-15(22-17)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,18,20,21)
InChIKey
LZMYTXMTFJGQJA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
821478
TTD ID
D08WEV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Proto-oncogene c-Src (SRC) TT6PKBN SRC_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
Proto-oncogene c-Src (SRC) DTT SRC 6.45E-01 -0.08 -0.58
Proto-oncogene c-Src (SRC) DTT SRC 2.08E-03 -0.52 -1.62
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery and SAR of 1,3,4-thiadiazole derivatives as potent Abl tyrosine kinase inhibitors and cytodifferentiating agents. Bioorg Med Chem Lett. 2008 Feb 1;18(3):1207-11.