Details of the Drug

General Information of Drug (ID: DMYJ4EG)

Drug Name

1-(3,5-dimethylphenyl)-2-(phenylsulfonyl)ethanone

Synonyms

CHEMBL239261; 1-(3,5-dimethylphenyl)-2-(phenylsulfonyl)ethanone; BDBM50212547

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)

288.4

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H16O3S
IUPAC Name: 2-(benzenesulfonyl)-1-(2,4-dimethylphenyl)ethanone
Canonical SMILES: CC1=CC(=C(C=C1)C(=O)CS(=O)(=O)C2=CC=CC=C2)C
InChI: InChI=1S/C16H16O3S/c1-12-8-9-15(13(2)10-12)16(17)11-20(18,19)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKey: MYSKHEDYGIVTKV-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1)	TTN7BL9	DHI1_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
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1)	DTT	HSD11B1	2.03E-01	-0.01	-0.08

Molecular Expression Atlas (MEA)

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References

1	beta-Keto sulfones as inhibitors of 11beta-hydroxysteroid dehydrogenase type I and the mechanism of action. Bioorg Med Chem. 2007 Jul 1;15(13):4396-405.