Details of the Drug

General Information of Drug (ID: DMBKDZ3)

Drug Name

3-(4-Phenoxy-benzenesulfonyl)-cyclohexanethiol

Synonyms

CHEMBL48474; 3-(4-Phenoxy-benzenesulfonyl)-cyclohexanethiol

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)

348.5

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C18H20O3S2
IUPAC Name: 3-(4-phenoxyphenyl)sulfonylcyclohexane-1-thiol
Canonical SMILES: C1CC(CC(C1)S(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3)S
InChI: InChI=1S/C18H20O3S2/c19-23(20,18-8-4-7-16(22)13-18)17-11-9-15(10-12-17)21-14-5-2-1-3-6-14/h1-3,5-6,9-12,16,18,22H,4,7-8,13H2
InChIKey: XOVSRAFNJNQNRK-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.