Details of the Drug

General Information of Drug (ID: DM2ATRC)

Drug Name
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl sulfamate
Synonyms
CHEMBL172215; (2,2-dimethyl-1,3-dioxolan-4-yl)methyl sulfamate; 103596-21-0; Sulfamic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester; ACMC-20m6fs; SCHEMBL18063439; CTK0G6911; DTXSID50545931; BDBM50188393; Sulfamic acid 2,2-dimethyl-[1,3]dioxolan-4-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) 211.24
Logarithm of the Partition Coefficient (xlogp) -0.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C6H13NO5S
IUPAC Name
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl sulfamate
Canonical SMILES
CC1(OCC(O1)COS(=O)(=O)N)C
InChI
InChI=1S/C6H13NO5S/c1-6(2)10-3-5(12-6)4-11-13(7,8)9/h5H,3-4H2,1-2H3,(H2,7,8,9)
InChIKey
QFFBTRPNKKXQCZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
13654029
CAS Number
103596-21-0
TTD ID
D01KOO

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 Inhibition of carbonic anhydrase-II by sulfamate and sulfamide groups: an investigation involving direct thermodynamic binding measurements. J Med Chem. 2006 Jun 15;49(12):3496-500.