Details of the Drug

General Information of Drug (ID: DMZWRU7)

Drug Name

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

Synonyms

CHEMBL176319; 1-(4-Methoxy-benzenesulfonyl)-heptane-3-thiol; SCHEMBL7212147

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)

302.5

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H22O3S2
IUPAC Name: 1-(4-methoxyphenyl)sulfonylheptane-3-thiol
Canonical SMILES: CCCCC(CCS(=O)(=O)C1=CC=C(C=C1)OC)S
InChI: InChI=1S/C14H22O3S2/c1-3-4-5-13(18)10-11-19(15,16)14-8-6-12(17-2)7-9-14/h6-9,13,18H,3-5,10-11H2,1-2H3
InChIKey: XJUQEFFNMKAWSV-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	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.