Details of the Drug

General Information of Drug (ID: DM94K83)

Drug Name
3-Benzyloxy-2-phenyl-piperidine
Synonyms CHEMBL100178; 3-Benzyloxy-2-phenyl-piperidine; SCHEMBL9023808
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): 0 Molecular Weight (mw) 267.4
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C18H21NO
IUPAC Name
(2S,3S)-2-phenyl-3-phenylmethoxypiperidine
Canonical SMILES
C1C[C@@H]([C@@H](NC1)C2=CC=CC=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C18H21NO/c1-3-8-15(9-4-1)14-20-17-12-7-13-19-18(17)16-10-5-2-6-11-16/h1-6,8-11,17-19H,7,12-14H2/t17-,18-/m0/s1
InChIKey
VPMJRXBIGDTSRT-ROUUACIJSA-N
Cross-matching ID
PubChem CID
44331794
TTD ID
D0N0GT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Substance-P receptor (TACR1) TTZPO1L NK1R_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
Substance-P receptor (TACR1) DTT TACR1 7.40E-01 0.02 0.07
Substance-P receptor (TACR1) DTT TACR1 8.57E-01 -0.02 -0.18
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 3-Benzyloxy-2-phenylpiperidine NK1 antagonists: the influence of alpha methyl substitution, Bioorg. Med. Chem. Lett. 7(23):2959-2962 (1997).