Details of the Drug

General Information of Drug (ID: DM2HBGL)

Drug Name
3-(4-Phenoxy-benzenesulfonyl)-propane-1-thiol
Synonyms CHEMBL301565; 3-(4-Phenoxy-benzenesulfonyl)-propane-1-thiol; SCHEMBL7208687; BDBM50076589
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) 308.4
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H16O3S2
IUPAC Name
3-(4-phenoxyphenyl)sulfonylpropane-1-thiol
Canonical SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)S(=O)(=O)CCCS
InChI
InChI=1S/C15H16O3S2/c16-20(17,12-4-11-19)15-9-7-14(8-10-15)18-13-5-2-1-3-6-13/h1-3,5-10,19H,4,11-12H2
InChIKey
CTVWOVYWOFCAMW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10267279
ChEBI ID
CHEMBL301565
TTD ID
D0D7UA
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]
Matrix metalloproteinase-8 (MMP-8) TTGA1IV MMP8_HUMAN Inhibitor [2]
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.
2 Synthesis and identification of conformationally constrained selective MMP inhibitors. Bioorg Med Chem Lett. 1999 Jul 5;9(13):1757-60.