Details of the Drug

General Information of Drug (ID: DMXMRK7)

Drug Name

Ethyl octylfluorophosphonate

Synonyms

CHEMBL1222256

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): 0

Molecular Weight (mw)

238.28

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C11H24FO2P
IUPAC Name: 1-[fluoro(propan-2-yloxy)phosphoryl]octane
Canonical SMILES: CCCCCCCCP(=O)(OC(C)C)F
InChI: InChI=1S/C11H24FO2P/c1-4-5-6-7-8-9-10-15(12,13)14-11(2)3/h11H,4-10H2,1-3H3
InChIKey: GLHLEAFTUHVDCD-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Acetylcholinesterase (AChE)	TT1RS9F	ACES_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
Acetylcholinesterase (AChE)	DTT	ACHE	6.39E-02	-1.07	-1.15

Molecular Expression Atlas (MEA)

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References

1	Activation of the endocannabinoid system by organophosphorus nerve agents. Nat Chem Biol. 2008 Jun;4(6):373-8.