Details of the Drug

General Information of Drug (ID: DMZK0SC)

Drug Name
BAS-0338872
Synonyms
BAS-0338872; CHEMBL207986; 2-iodo-N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide; BAS 00338872; AC1LM5IX; Oprea1_394225; Oprea1_118842; ZINC820816; BDBM50187565; AKOS000542403; MCULE-8600906341; ST50224059; 2-Iodo-N-(5-phenethyl-[1,3,4]thiadiazol-2-yl)-benzamide
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) 435.3
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H14IN3OS
IUPAC Name
2-iodo-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=C3I
InChI
InChI=1S/C17H14IN3OS/c18-14-9-5-4-8-13(14)16(22)19-17-21-20-15(23-17)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,21,22)
InChIKey
SLBMNZPBYUAWPO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1097674
TTD ID
D09QKH

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]
Tyrosine-protein kinase ABL1 (ABL) TT3PJMV ABL1_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 7.46E-03 -0.2 -1.24
Tyrosine-protein kinase ABL1 (ABL) DTT ABL1 6.28E-04 0.33 2.07
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.