General Information of Drug (ID: DM5PTB9)

Drug Name
4-(4-Methoxy-benzenesulfonyl)-butane-2-thiol
Synonyms CHEMBL172912; 4-(4-Methoxy-benzenesulfonyl)-butane-2-thiol; SCHEMBL7212305
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) 260.399
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C11H16O3S2
IUPAC Name
4-(4-methoxyphenyl)sulfonylbutane-2-thiol
Canonical SMILES
CC(CCS(=O)(=O)C1=CC=C(C=C1)OC)S
InChI
InChI=1S/C11H16O3S2/c1-9(15)7-8-16(12,13)11-5-3-10(14-2)4-6-11/h3-6,9,15H,7-8H2,1-2H3
InChIKey
UXTQFUKVODXBBJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
15516780
TTD ID
D0XE4B

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.