Details of the Drug

General Information of Drug (ID: DM7B1VT)

• Drug Name: 3-(4-Methoxy-benzenesulfonyl)-propane-1-thiol
• Synonyms: CHEMBL51638; 3-(4-Methoxy-benzenesulfonyl)-propane-1-thiol; SCHEMBL7076532; JIFLEYNNNKKNOQ-UHFFFAOYSA-N; BDBM50076592; 3-(4-Methoxyphenylsulfonyl)propane-1-thiol

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 246.4
  Logarithm of the Partition Coefficient (xlogp); 1.7
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C10H14O3S2
  IUPAC Name: 3-(4-methoxyphenyl)sulfonylpropane-1-thiol
  Canonical SMILES: COC1=CC=C(C=C1)S(=O)(=O)CCCS
  InChI: InChI=1S/C10H14O3S2/c1-13-9-3-5-10(6-4-9)15(11,12)8-2-7-14/h3-6,14H,2,7-8H2,1H3
  InChIKey: JIFLEYNNNKKNOQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 18411961
  ChEBI ID: CHEMBL51638
  TTD ID: D00KSS
• 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-13 (MMP-13)	TTHY57M	MMP13_HUMAN	Inhibitor	[1]
Matrix metalloproteinase-8 (MMP-8)	TTGA1IV	MMP8_HUMAN	Inhibitor	[2]

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.