Details of the Drug

General Information of Drug (ID: DM3QWZU)

Drug Name
N-(2,4-dimethoxyphenethyl)docos-13-enamide
Synonyms CHEMBL200121; N-(2,4-dimethoxyphenethyl)docos-13-enamide
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): 3 Molecular Weight (mw) 501.8
Logarithm of the Partition Coefficient (xlogp) 11.1
Rotatable Bond Count (rotbonds) 24
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C32H55NO3
IUPAC Name
(Z)-N-[2-(2,4-dimethoxyphenyl)ethyl]docos-13-enamide
Canonical SMILES
CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)NCCC1=C(C=C(C=C1)OC)OC
InChI
InChI=1S/C32H55NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(34)33-27-26-29-24-25-30(35-2)28-31(29)36-3/h11-12,24-25,28H,4-10,13-23,26-27H2,1-3H3,(H,33,34)/b12-11-
InChIKey
VUAYHPSOKPDUPI-QXMHVHEDSA-N
Cross-matching ID
PubChem CID
44406095
TTD ID
D0J5KA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cannabinoid receptor 1 (CB1) TT6OEDT CNR1_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
Cannabinoid receptor 1 (CB1) DTT CNR1 5.59E-02 -0.22 -0.45
Cannabinoid receptor 1 (CB1) DTT CNR1 7.68E-01 -0.06 -0.46
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 New metabolically stable fatty acid amide ligands of cannabinoid receptors: Synthesis and receptor affinity studies. Bioorg Med Chem Lett. 2006 Jan 1;16(1):138-41.