Details of the Drug

General Information of Drug (ID: DMXLJGR)

Drug Name
N-[5-(methylthio)-1,3,4-thiadiazol-2-yl]sulfamide
Synonyms CHEMBL459356; N-[5-(methylthio)-1,3,4-thiadiazol-2-yl]sulfamide
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) 226.3
Logarithm of the Partition Coefficient (xlogp) -0.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C3H6N4O2S3
IUPAC Name
2-methylsulfanyl-5-(sulfamoylamino)-1,3,4-thiadiazole
Canonical SMILES
CSC1=NN=C(S1)NS(=O)(=O)N
InChI
InChI=1S/C3H6N4O2S3/c1-10-3-6-5-2(11-3)7-12(4,8)9/h1H3,(H,5,7)(H2,4,8,9)
InChIKey
AJEMPSSJQSOJKR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44571848
TTD ID
D04PSK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase (CA) TTUNARX NOUNIPROTAC Inhibitor [1]
Carbonic anhydrase I (CA-I) TTHQPL7 CAH1_HUMAN Inhibitor [1]
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [1]
Carbonic anhydrase IV (CA-IV) TTZHA0O CAH4_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 IV (CA-IV) DTT CA4 1.58E-77 -2.02 -1.77
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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Carbonic anhydrase inhibitors: 2-substituted-1,3,4-thiadiazole-5-sulfamides act as powerful and selective inhibitors of the mitochondrial isozymes ... Bioorg Med Chem Lett. 2008 Dec 15;18(24):6332-5.