Details of the Drug

General Information of Drug (ID: DMRLAX8)

Drug Name
3-(4-Methoxy-benzenesulfonyl)-hexane-1-thiol
Synonyms CHEMBL175113; 3-(4-Methoxy-benzenesulfonyl)-hexane-1-thiol; SCHEMBL7212134
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) 288.4
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C13H20O3S2
IUPAC Name
3-(4-methoxyphenyl)sulfonylhexane-1-thiol
Canonical SMILES
CCCC(CCS)S(=O)(=O)C1=CC=C(C=C1)OC
InChI
InChI=1S/C13H20O3S2/c1-3-4-12(9-10-17)18(14,15)13-7-5-11(16-2)6-8-13/h5-8,12,17H,3-4,9-10H2,1-2H3
InChIKey
SHMJSERYBLZGBT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
19366844
ChEBI ID
CHEMBL175113
TTD ID
D09XUQ
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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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Discovery of a novel series of selective MMP inhibitors: identification of the gamma-sulfone-thiols. Bioorg Med Chem Lett. 1999 Apr 5;9(7):943-8.