General Information of Drug (ID: DMEP80Q)

Drug Name
4-cyanophenyl ethyl dodecylphosphonate
Synonyms 4-cyanophenyl ethyl dodecylphosphonate; CHEMBL462582
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): 2 Molecular Weight (mw) 379.5
Logarithm of the Partition Coefficient (xlogp) 7
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H34NO3P
IUPAC Name
4-[dodecyl(ethoxy)phosphoryl]oxybenzonitrile
Canonical SMILES
CCCCCCCCCCCCP(=O)(OCC)OC1=CC=C(C=C1)C#N
InChI
InChI=1S/C21H34NO3P/c1-3-5-6-7-8-9-10-11-12-13-18-26(23,24-4-2)25-21-16-14-20(19-22)15-17-21/h14-17H,3-13,18H2,1-2H3
InChIKey
FHIBETIKXBGJPS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44563662
TTD ID
D03ZBS

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]
Fatty acid amide hydrolase (FAAH) TTDP1UC NOUNIPROTAC 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 Monoacylglycerol lipase regulates 2-arachidonoylglycerol action and arachidonic acid levels. Bioorg Med Chem Lett. 2008 Nov 15;18(22):5875-8.