Details of the Drug

General Information of Drug (ID: DMM7IJZ)

Drug Name

1-(4-tert-butylphenylsulfonyl)-4-methoxyazepane

Synonyms

CHEMBL560396; 1-(4-tert-butylphenylsulfonyl)-4-methoxyazepane; SCHEMBL12549992

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)

325.5

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H27NO3S
IUPAC Name: 1-(4-tert-butylphenyl)sulfonyl-4-methoxyazepane
Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CCCC(CC2)OC
InChI: InChI=1S/C17H27NO3S/c1-17(2,3)14-7-9-16(10-8-14)22(19,20)18-12-5-6-15(21-4)11-13-18/h7-10,15H,5-6,11-13H2,1-4H3
InChIKey: XPMSNNNCHQEDRB-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.