Details of the Drug

General Information of Drug (ID: DMSQEXP)

Drug Name
N-(5-Mercapto-[1,3,4]thiadiazol-2-yl)-acetamide
Synonyms
32873-56-6; 2-Acetylamino-5-mercapto-1,3,4-thiadiazole; N-(5-sulfanyl-1,3,4-thiadiazol-2-yl)acetamide; 2-Acetamido-5-mercapto-1,3,4-Thiadiazole; UNII-6B8475348K; MLS002703417; CHEMBL382111; DWSMAMSVZRCQMP-UHFFFAOYSA-N; N-(5-mercapto-1,3,4-thiadiazol-2-yl)acetamide; N-(5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide; 6B8475348K; {N}-(5-mercapto-1,3,4-thiadiazol-2-yl)acetamide; N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide; Acetamide,N-(4,5-dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)-; C4H5N3OS2; NSC97893
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) 175.2
Logarithm of the Partition Coefficient (xlogp) 0.5
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C4H5N3OS2
IUPAC Name
N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide
Canonical SMILES
CC(=O)NC1=NNC(=S)S1
InChI
InChI=1S/C4H5N3OS2/c1-2(8)5-3-6-7-4(9)10-3/h1H3,(H,7,9)(H,5,6,8)
InChIKey
DWSMAMSVZRCQMP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2723687
CAS Number
32873-56-6
TTD ID
D0J1PZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase I (CA-I) TTHQPL7 CAH1_HUMAN Inhibitor [1]
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [1]
Carbonic anhydrase IX (CA-IX) TT2LVK8 CAH9_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
Carbonic anhydrase I (CA-I) DTT CA1 5.23E-14 -0.11 -0.41
Carbonic anhydrase II (CA-II) DTT CA2 7.95E-08 0.52 0.33
Carbonic anhydrase IX (CA-IX) DTT CA9 1.12E-10 -0.03 -0.09
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Carbonic anhydrase inhibitors. Inhibition of the cytosolic and tumor-associated carbonic anhydrase isozymes I, II, and IX with a series of 1,3,4-th... Bioorg Med Chem Lett. 2005 May 2;15(9):2347-52.