Details of the Drug

General Information of Drug (ID: DMUK95S)

Drug Name
1-benzhydryl-4-hexylpiperidin-4-ol
Synonyms CHEMBL234773; 1-benzhydryl-4-hexylpiperidin-4-ol
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 351.5
Logarithm of the Partition Coefficient (xlogp) 6
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C24H33NO
IUPAC Name
1-benzhydryl-4-hexylpiperidin-4-ol
Canonical SMILES
CCCCCCC1(CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3)O
InChI
InChI=1S/C24H33NO/c1-2-3-4-11-16-24(26)17-19-25(20-18-24)23(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-10,12-15,23,26H,2-4,11,16-20H2,1H3
InChIKey
MJJFIAIFQWXWHK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44430026
TTD ID
D08DVV

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 delta (OPRD1) TT27RFC OPRD_HUMAN Inhibitor [1]
Opioid receptor kappa (OPRK1) TTQW87Y OPRK_HUMAN Inhibitor [1]
Opioid receptor mu (MOP) TTKWM86 OPRM_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Nociceptin receptor (OPRL1) DTT OPRL1 1.75E-01 0.05 0.25
Opioid receptor mu (MOP) DTT OPRM1 5.94E-01 -0.02 -0.17
Opioid receptor delta (OPRD1) DTT OPRD1 5.52E-01 0.03 0.23
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.