Details of the Drug

General Information of Drug (ID: DM2VJF4)

Drug Name

Isopropyl 4-nitrophenyl dodecylphosphonate

Synonyms

isopropyl 4-nitrophenyl dodecylphosphonate; CHEMBL512224

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)

413.5

Logarithm of the Partition Coefficient (xlogp)

7.5

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C21H36NO5P
IUPAC Name: 1-[dodecyl(propan-2-yloxy)phosphoryl]oxy-4-nitrobenzene
Canonical SMILES: CCCCCCCCCCCCP(=O)(OC1=CC=C(C=C1)[N+](=O)[O-])OC(C)C
InChI: InChI=1S/C21H36NO5P/c1-4-5-6-7-8-9-10-11-12-13-18-28(25,26-19(2)3)27-21-16-14-20(15-17-21)22(23)24/h14-17,19H,4-13,18H2,1-3H3
InChIKey: VZXZHBVWVCMVBS-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.