Details of the Drug

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
ChEBI ID
CHEMBL172912
TTD ID
D0XE4B
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.