Details of the Drug

General Information of Drug (ID: DMCF75U)

Drug Name

2-(phenylsulfonyl)-1-(thiophen-3-yl)ethanone

Synonyms

CHEMBL238851; 2-(phenylsulfonyl)-1-(thiophen-3-yl)ethanone; BDBM50212533

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)

266.3

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C12H10O3S2
IUPAC Name: 2-(benzenesulfonyl)-1-thiophen-3-ylethanone
Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)CC(=O)C2=CSC=C2
InChI: InChI=1S/C12H10O3S2/c13-12(10-6-7-16-8-10)9-17(14,15)11-4-2-1-3-5-11/h1-8H,9H2
InChIKey: CBJGWEVSYFKKBK-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.