Details of the Drug

General Information of Drug (ID: DMXUIS2)

Drug Name

1-(4-ethylphenylsulfonyl)-4-phenylazepan-4-ol

Synonyms

CHEMBL562684; 1-(4-ethylphenylsulfonyl)-4-phenylazepan-4-ol; SCHEMBL12549978

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)

359.5

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H25NO3S
IUPAC Name: 1-(4-ethylphenyl)sulfonyl-4-phenylazepan-4-ol
Canonical SMILES: CCC1=CC=C(C=C1)S(=O)(=O)N2CCCC(CC2)(C3=CC=CC=C3)O
InChI: InChI=1S/C20H25NO3S/c1-2-17-9-11-19(12-10-17)25(23,24)21-15-6-13-20(22,14-16-21)18-7-4-3-5-8-18/h3-5,7-12,22H,2,6,13-16H2,1H3
InChIKey: BUVJJRPTSWXSAA-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	The discovery of azepane sulfonamides as potent 11beta-HSD1 inhibitors. Bioorg Med Chem Lett. 2009 Aug 15;19(16):4563-5.