Details of the Drug

General Information of Drug (ID: DM206M1)

Drug Name
3-(4-Methoxy-benzenesulfonyl)-cyclohexanethiol
Synonyms CHEMBL295066; 3-(4-Methoxy-benzenesulfonyl)-cyclohexanethiol; SCHEMBL7208466
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) 286.4
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C13H18O3S2
IUPAC Name
3-(4-methoxyphenyl)sulfonylcyclohexane-1-thiol
Canonical SMILES
COC1=CC=C(C=C1)S(=O)(=O)C2CCCC(C2)S
InChI
InChI=1S/C13H18O3S2/c1-16-10-5-7-12(8-6-10)18(14,15)13-4-2-3-11(17)9-13/h5-8,11,13,17H,2-4,9H2,1H3
InChIKey
CTONTIQKTODDRQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
19366816
ChEBI ID
CHEMBL295066
TTD ID
D0N0FX
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Matrix metalloproteinase-1 (MMP-1) TTMX39J MMP1_HUMAN Inhibitor [1]
Matrix metalloproteinase-13 (MMP-13) TTHY57M MMP13_HUMAN Inhibitor [1]
Matrix metalloproteinase-8 (MMP-8) TTGA1IV MMP8_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis and identification of conformationally constrained selective MMP inhibitors. Bioorg Med Chem Lett. 1999 Jul 5;9(13):1757-60.