Details of the Drug

General Information of Drug (ID: DME0BJD)

Drug Name

1-benzhydryl-4-(4-ethylphenyl)piperidin-4-ol

Synonyms

CHEMBL234543; 1-benzhydryl-4-(4-ethylphenyl)piperidin-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): 1

Molecular Weight (mw)

371.5

Logarithm of the Partition Coefficient (xlogp)

5.4

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C26H29NO
IUPAC Name: 1-benzhydryl-4-(4-ethylphenyl)piperidin-4-ol
Canonical SMILES: CCC1=CC=C(C=C1)C2(CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)O
InChI: InChI=1S/C26H29NO/c1-2-21-13-15-24(16-14-21)26(28)17-19-27(20-18-26)25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,25,28H,2,17-20H2,1H3
InChIKey: JHTQREMVHFRWEJ-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.