Details of the Drug

General Information of Drug (ID: DMFVQYI)

Drug Name
Sulfamic acid benzo[1,3]dioxol-2-ylmethyl ester
Synonyms CHEMBL175786; Sulfamic acid benzo[1,3]dioxol-2-ylmethyl ester
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) 231.23
Logarithm of the Partition Coefficient (xlogp) 0.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C8H9NO5S
IUPAC Name
1,3-benzodioxol-2-ylmethyl sulfamate
Canonical SMILES
C1=CC=C2C(=C1)OC(O2)COS(=O)(=O)N
InChI
InChI=1S/C8H9NO5S/c9-15(10,11)12-5-8-13-6-3-1-2-4-7(6)14-8/h1-4,8H,5H2,(H2,9,10,11)
InChIKey
UAXDMVNWVLYKAY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11264735
TTD ID
D0A5XB

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]
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 Comparison of sulfamate and sulfamide groups for the inhibition of carbonic anhydrase-II by using topiramate as a structural platform. J Med Chem. 2005 Mar 24;48(6):1941-7.