Details of the Drug

General Information of Drug (ID: DMK79U1)

Drug Name

3-(4-Methoxy-benzenesulfonyl)-cyclopentanethiol

Synonyms

CHEMBL51013; 3-(4-Methoxy-benzenesulfonyl)-cyclopentanethiol

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)

272.4

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C12H16O3S2
IUPAC Name: 3-(4-methoxyphenyl)sulfonylcyclopentane-1-thiol
Canonical SMILES: COC1=CC=C(C=C1)S(=O)(=O)C2CCC(C2)S
InChI: InChI=1S/C12H16O3S2/c1-15-9-2-5-11(6-3-9)17(13,14)12-7-4-10(16)8-12/h2-3,5-6,10,12,16H,4,7-8H2,1H3
InChIKey: JDPMCWHMTGTQGU-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-13 (MMP-13)	TTHY57M	MMP13_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Matrix metalloproteinase-13 (MMP-13)	DTT	MMP13	1.25E-03	0.76	1.3

Molecular Expression Atlas (MEA)

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References

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