Details of the Drug

General Information of Drug (ID: DM206M1)

Drug Name

3-(4-Methoxy-benzenesulfonyl)-cyclohexanethiol

Synonyms

CHEMBL295066; 3-(4-Methoxy-benzenesulfonyl)-cyclohexanethiol; SCHEMBL7208466

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)

286.4

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C13H18O3S2
IUPAC Name: 3-(4-methoxyphenyl)sulfonylcyclohexane-1-thiol
Canonical SMILES: COC1=CC=C(C=C1)S(=O)(=O)C2CCCC(C2)S
InChI: InChI=1S/C13H18O3S2/c1-16-10-5-7-12(8-6-10)18(14,15)13-4-2-3-11(17)9-13/h5-8,11,13,17H,2-4,9H2,1H3
InChIKey: CTONTIQKTODDRQ-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]
Matrix metalloproteinase-8 (MMP-8)	TTGA1IV	MMP8_HUMAN	Inhibitor	[1]

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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.