Details of the Drug

General Information of Drug (ID: DM854IG)

Drug Name

3-(4-Methoxy-benzenesulfonyl)-pentane-1-thiol

Synonyms

CHEMBL368972; 3-(4-Methoxy-benzenesulfonyl)-pentane-1-thiol; SCHEMBL7207764

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)

274.4

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C12H18O3S2
IUPAC Name: 3-(4-methoxyphenyl)sulfonylpentane-1-thiol
Canonical SMILES: CCC(CCS)S(=O)(=O)C1=CC=C(C=C1)OC
InChI: InChI=1S/C12H18O3S2/c1-3-11(8-9-16)17(13,14)12-6-4-10(15-2)5-7-12/h4-7,11,16H,3,8-9H2,1-2H3
InChIKey: PKYBEORBMGUOOP-UHFFFAOYSA-N

Cross-matching ID

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]

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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.