Details of the Drug

General Information of Drug (ID: DMDRSNH)

Drug Name
6-hydroxybenzo[d][1,3]oxathiol-2-one
Synonyms
Tioxolone; 4991-65-5; 6-Hydroxy-1,3-benzoxathiol-2-one; Thioxolone; 6-hydroxybenzo[d][1,3]oxathiol-2-one; Camyna; Tioxolon; Thioxalone; Tioxolonum; Tioxolona; 1,3-Benzoxathiol-2-one, 6-hydroxy-; Tioxolonum [INN-Latin]; UNII-S0FAJ1R9CD; Tioxolona [INN-Spanish]; 6-Hydro-2-oxo-1,3-benzoxathiole; C7H4O3S; 6-hydroxy-2H-1,3-benzoxathiol-2-one; EINECS 225-653-0; S0FAJ1R9CD; CHEMBL442687; CHEBI:568021; SLYPOVJCSQHITR-UHFFFAOYSA-N; NCGC00095003-01; Acnosan; 5-Hydroxy-1,3-benzothioxol-2-one; 6-hydroxybenzo[d]1,3-oxathiolen-2-one
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
ATC Code
D10AB03: 6-hydroxybenzo[d][1,3]oxathiol-2-one
D10AB: Preparations containing sulfur
D10A: ANTI-ACNE PREPARATIONS FOR TOPICAL USE
D10: ANTI-ACNE PREPARATIONS
D: DERMATOLOGICALS
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 168.17
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C7H4O3S
IUPAC Name
6-hydroxy-1,3-benzoxathiol-2-one
Canonical SMILES
C1=CC2=C(C=C1O)OC(=O)S2
InChI
InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H
InChIKey
SLYPOVJCSQHITR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
72139
ChEBI ID
CHEBI:568021
CAS Number
4991-65-5
UNII
S0FAJ1R9CD
DrugBank ID
DB13343
TTD ID
D0M8UY
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Carbonic anhydrase 2 (CA2) OTJRMUAG CAH2_HUMAN Gene/Protein Processing [2]
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: thioxolone versus sulfonamides for obtaining isozyme-selective inhibitors Bioorg Med Chem Lett. 2008 Jul 15;18(14):3938-41.
2 Inhibition profiling of human carbonic anhydrase II by high-throughput screening of structurally diverse, biologically active compounds. J Biomol Screen. 2006 Oct;11(7):782-91.