Details of the Drug

General Information of Drug (ID: DMQECWT)

Drug Name

1-(4-tert-butylphenylsulfonyl)azepan-4-ol

Synonyms

CHEMBL539200; 1-(4-tert-butylphenylsulfonyl)azepan-4-ol; SCHEMBL12550392

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)

311.4

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H25NO3S
IUPAC Name: 1-(4-tert-butylphenyl)sulfonylazepan-4-ol
Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CCCC(CC2)O
InChI: InChI=1S/C16H25NO3S/c1-16(2,3)13-6-8-15(9-7-13)21(19,20)17-11-4-5-14(18)10-12-17/h6-9,14,18H,4-5,10-12H2,1-3H3
InChIKey: GHPTYGKGUJYMFW-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.