Details of the Drug

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]
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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

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]

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Molecular Interaction Atlas (MIA)

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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)

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References

1	Monoacylglycerol lipase regulates 2-arachidonoylglycerol action and arachidonic acid levels. Bioorg Med Chem Lett. 2008 Nov 15;18(22):5875-8.