Details of the Drug

General Information of Drug (ID: DMEDBO2)

Drug Name
1,4-phenylene disulfamate
Synonyms 1,4-phenylene disulfamate; CHEMBL461964
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) 268.3
Logarithm of the Partition Coefficient (xlogp) -0.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C6H8N2O6S2
IUPAC Name
(4-sulfamoyloxyphenyl) sulfamate
Canonical SMILES
C1=CC(=CC=C1OS(=O)(=O)N)OS(=O)(=O)N
InChI
InChI=1S/C6H8N2O6S2/c7-15(9,10)13-5-1-2-6(4-3-5)14-16(8,11)12/h1-4H,(H2,7,9,10)(H2,8,11,12)
InChIKey
BPEJBYDTMVTZIA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44564283
TTD ID
D0C6ED

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
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 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 Ligand-based and structure-based virtual screening to identify carbonic anhydrase IX inhibitors. Bioorg Med Chem. 2009 Jan 15;17(2):553-7.