Details of the Drug

General Information of Drug (ID: DMLZ5F1)

Drug Name
3-{[2-(2-phenylethyl)phenoxy]methyl}pyridine
Synonyms CHEMBL217425; 3-((2-phenethylphenoxy)methyl)pyridine; 3-{[2-(2-phenylethyl)phenoxy]methyl}pyridine
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) 289.4
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C20H19NO
IUPAC Name
3-[[2-(2-phenylethyl)phenoxy]methyl]pyridine
Canonical SMILES
C1=CC=C(C=C1)CCC2=CC=CC=C2OCC3=CN=CC=C3
InChI
InChI=1S/C20H19NO/c1-2-7-17(8-3-1)12-13-19-10-4-5-11-20(19)22-16-18-9-6-14-21-15-18/h1-11,14-15H,12-13,16H2
InChIKey
WUVSQVHZKKJEHX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11973810
TTD ID
D0A7AK

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 Arylmethyloxyphenyl derivatives: small molecules displaying P-glycoprotein inhibition. J Med Chem. 2006 Nov 2;49(22):6607-13.