Details of the Drug

General Information of Drug (ID: DMR0ICB)

Drug Name

1-(3-methoxyphenyl)-2-(phenylsulfonyl)ethanone

Synonyms

CHEMBL393079; 1-(3-methoxyphenyl)-2-(phenylsulfonyl)ethanone; BDBM50212534

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)

290.3

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C15H14O4S
IUPAC Name: 2-(benzenesulfonyl)-1-(3-methoxyphenyl)ethanone
Canonical SMILES: COC1=CC=CC(=C1)C(=O)CS(=O)(=O)C2=CC=CC=C2
InChI: InChI=1S/C15H14O4S/c1-19-13-7-5-6-12(10-13)15(16)11-20(17,18)14-8-3-2-4-9-14/h2-10H,11H2,1H3
InChIKey: HHEJEAZSXBXRPO-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.