Details of the Drug

General Information of Drug (ID: DMQZGNJ)

Drug Name
Sulfamic acid 4-sulfamoyloxy-butyl ester
Synonyms
1,4-Butanediyl sulfamate; Sulfamic acid, tetramethylene ester; 1,4-Butanediol, bissulfamate (ester); BRN 2275335; CHEMBL353258; 60548-62-1; Sulfamic acid 4-sulfamoyloxy-butyl ester; 4-sulfamoyloxybutyl sulfamate; AC1L3Y05; SCHEMBL11593067; DTXSID40209297; XHCZRWMTVBHWQT-UHFFFAOYSA-N; Bissulfamideoic acid 1,4-butanediyl; BDBM50159801; 1,4-Bis-O-sulfamyl-1,4-butanediol
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) 248.3
Logarithm of the Partition Coefficient (xlogp) -1.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C4H12N2O6S2
IUPAC Name
4-sulfamoyloxybutyl sulfamate
Canonical SMILES
C(CCOS(=O)(=O)N)COS(=O)(=O)N
InChI
InChI=1S/C4H12N2O6S2/c5-13(7,8)11-3-1-2-4-12-14(6,9)10/h1-4H2,(H2,5,7,8)(H2,6,9,10)
InChIKey
XHCZRWMTVBHWQT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
148886
CAS Number
60548-62-1
TTD ID
D04BKU

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: synthesis and inhibition of cytosolic/tumor-associated carbonic anhydrase isozymes I, II, and IX with bis-sulfamates. Bioorg Med Chem Lett. 2005 Feb 1;15(3):579-84.