Details of the Drug

General Information of Drug (ID: DMBKDZ3)

Drug Name
3-(4-Phenoxy-benzenesulfonyl)-cyclohexanethiol
Synonyms CHEMBL48474; 3-(4-Phenoxy-benzenesulfonyl)-cyclohexanethiol
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) 348.5
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C18H20O3S2
IUPAC Name
3-(4-phenoxyphenyl)sulfonylcyclohexane-1-thiol
Canonical SMILES
C1CC(CC(C1)S(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3)S
InChI
InChI=1S/C18H20O3S2/c19-23(20,18-8-4-7-16(22)13-18)17-11-9-15(10-12-17)21-14-5-2-1-3-6-14/h1-3,5-6,9-12,16,18,22H,4,7-8,13H2
InChIKey
XOVSRAFNJNQNRK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44294677
ChEBI ID
CHEMBL48474
TTD ID
D0K3RC
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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis and identification of conformationally constrained selective MMP inhibitors. Bioorg Med Chem Lett. 1999 Jul 5;9(13):1757-60.