Details of the Drug

General Information of Drug (ID: DMM5DTF)

Drug Name

1-benzhydryl-4-tert-butylpiperidin-4-ol

Synonyms

CHEMBL234771; 1-benzhydryl-4-tert-butylpiperidin-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)

323.5

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C22H29NO
IUPAC Name: 1-benzhydryl-4-tert-butylpiperidin-4-ol
Canonical SMILES: CC(C)(C)C1(CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3)O
InChI: InChI=1S/C22H29NO/c1-21(2,3)22(24)14-16-23(17-15-22)20(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20,24H,14-17H2,1-3H3
InChIKey: CSHMHUZYEYOBPL-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.