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]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#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
TTD ID: D00KSS

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.