Details of the Drug

General Information of Drug (ID: DMFVCOP)

Drug Name
3-(4-Benzyl-piperidin-1-ylmethyl)-chroman-4-one
Synonyms CHEMBL178519; 3-(4-Benzyl-piperidin-1-ylmethyl)-chroman-4-one
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) 335.4
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H25NO2
IUPAC Name
3-[(4-benzylpiperidin-1-yl)methyl]-2,3-dihydrochromen-4-one
Canonical SMILES
C1CN(CCC1CC2=CC=CC=C2)CC3COC4=CC=CC=C4C3=O
InChI
InChI=1S/C22H25NO2/c24-22-19(16-25-21-9-5-4-8-20(21)22)15-23-12-10-18(11-13-23)14-17-6-2-1-3-7-17/h1-9,18-19H,10-16H2
InChIKey
ODWZSCLUZWGCOH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11773145
TTD ID
D04ZMS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 1A receptor (HTR1A) TTSQIFT 5HT1A_HUMAN Inhibitor [1]
Dopamine D2 receptor (D2R) TTEX248 DRD2_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
5-HT 1A receptor (HTR1A) DTT HTR1A 1.49E-05 -0.22 -0.58
Dopamine D2 receptor (D2R) DTT DRD2 2.50E-02 -0.08 -0.49
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and structure-activity relationships of 1-aralkyl-4-benzylpiperidine and 1-aralkyl-4-benzylpiperazine derivatives as potent sigma ligands. J Med Chem. 2005 Jan 13;48(1):266-73.