Details of the Drug

General Information of Drug (ID: DMGYCQ3)

Drug Name

1-benzhydryl-4-isopropylpiperidin-4-ol

Synonyms

CHEMBL233721; 1-benzhydryl-4-isopropylpiperidin-4-ol

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)

4.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C21H27NO
IUPAC Name: 1-benzhydryl-4-propan-2-ylpiperidin-4-ol
Canonical SMILES: CC(C)C1(CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3)O
InChI: InChI=1S/C21H27NO/c1-17(2)21(23)13-15-22(16-14-21)20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20,23H,13-16H2,1-2H3
InChIKey: BOIJUJOJZXIYHU-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nociceptin receptor (OPRL1)	TTNT7K8	OPRX_HUMAN	Inhibitor	[1]
Opioid receptor kappa (OPRK1)	TTQW87Y	OPRK_HUMAN	Inhibitor	[1]
Opioid receptor mu (MOP)	TTKWM86	OPRM_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
Opioid receptor kappa (OPRK1)	DTT	OPRK1	9.17E-01	0.04	0.1

Molecular Expression Atlas (MEA)

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References

1	Bioorg Med Chem Lett. 2007 Jun 1;17(11):3028-33. Epub 2007 Mar 21.Synthesis and structure-activity relationships of 4-hydroxy-4-phenylpiperidines as nociceptin receptor ligands: Part 2.