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
ChEBI ID
CHEMBL382111
CAS Number
32873-56-6
TTD ID
D0J1PZ
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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]
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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
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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.