Details of the Drug

General Information of Drug (ID: DM854IG)

Drug Name
3-(4-Methoxy-benzenesulfonyl)-pentane-1-thiol
Synonyms CHEMBL368972; 3-(4-Methoxy-benzenesulfonyl)-pentane-1-thiol; SCHEMBL7207764
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) 274.4
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H18O3S2
IUPAC Name
3-(4-methoxyphenyl)sulfonylpentane-1-thiol
Canonical SMILES
CCC(CCS)S(=O)(=O)C1=CC=C(C=C1)OC
InChI
InChI=1S/C12H18O3S2/c1-3-11(8-9-16)17(13,14)12-6-4-10(15-2)5-7-12/h4-7,11,16H,3,8-9H2,1-2H3
InChIKey
PKYBEORBMGUOOP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
19366856
ChEBI ID
CHEMBL368972
TTD ID
D01OCR
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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.