Details of the Drug

General Information of Drug (ID: DMNG0TY)

Drug Name

3-benzyl-1-cyclohexylpyrrolidin-2-one

Synonyms

CHEMBL218285; 3-benzyl-1-cyclohexylpyrrolidin-2-one; 3-benzyl-1-cyclohexyl-pyrrolidin-2-one; SCHEMBL2986964; DGGDICYTCJZLPW-UHFFFAOYSA-N

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)

257.37

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C17H23NO
IUPAC Name: 3-benzyl-1-cyclohexylpyrrolidin-2-one
Canonical SMILES: C1CCC(CC1)N2CCC(C2=O)CC3=CC=CC=C3
InChI: InChI=1S/C17H23NO/c19-17-15(13-14-7-3-1-4-8-14)11-12-18(17)16-9-5-2-6-10-16/h1,3-4,7-8,15-16H,2,5-6,9-13H2
InChIKey: DGGDICYTCJZLPW-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	Discovery of orally active butyrolactam 11beta-HSD1 inhibitors. Bioorg Med Chem Lett. 2006 Nov 1;16(21):5555-60.