Details of the Drug

General Information of Drug (ID: DMRHY2M)

Drug Name

1-(2-adamantyl)-3-benzylpyrrolidin-2-one

Synonyms

1-(2-adamantyl)-3-benzylpyrrolidin-2-one; CHEMBL218286; CHEMBL3085039; SCHEMBL13435191

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)

309.4

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C21H27NO
IUPAC Name: 1-(2-adamantyl)-3-benzylpyrrolidin-2-one
Canonical SMILES: C1CN(C(=O)C1CC2=CC=CC=C2)C3C4CC5CC(C4)CC3C5
InChI: InChI=1S/C21H27NO/c23-21-17(9-14-4-2-1-3-5-14)6-7-22(21)20-18-10-15-8-16(12-18)13-19(20)11-15/h1-5,15-20H,6-13H2
InChIKey: HAAVSDQVLBVURQ-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.