Details of the Drug

General Information of Drug (ID: DMUGMVI)

Drug Name
4-Thiocyanato-benzenesulfonamide
Synonyms 4-Thiocyanato-benzenesulfonamide; CHEMBL363086; NSC166291; AC1L6PWF; (4-sulfamoylphenyl) thiocyanate; SCHEMBL16407107; ZINC1655602; BDBM50155502; NSC-166291
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) 214.3
Logarithm of the Partition Coefficient (xlogp) 1.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C7H6N2O2S2
IUPAC Name
(4-sulfamoylphenyl) thiocyanate
Canonical SMILES
C1=CC(=CC=C1SC#N)S(=O)(=O)N
InChI
InChI=1S/C7H6N2O2S2/c8-5-12-6-1-3-7(4-2-6)13(9,10)11/h1-4H,(H2,9,10,11)
InChIKey
JAOXYZVWRQDPGB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
296284
TTD ID
D05PRS

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 II (CA-II) TTANPDJ CAH2_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 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: inhibition of human cytosolic isozyme II and mitochondrial isozyme V with a series of benzene sulfonamide derivatives. Bioorg Med Chem Lett. 2004 Nov 15;14(22):5703-7.