ISOFLUROPHATE

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Search structure


Trade Names	FLOROPRYL
Synonyms	Dyflos Floropryl Fluostigmine Isoflurophate NSC-727370
Status
Molecule Category	Free-form
UNII	12UHW9R67N
EPA CompTox	DTXSID1040667


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	MUCZHBLJLSDCSD-UHFFFAOYSA-N
Smiles	CC(C)OP(=O)(F)OC(C)C
InChI	InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C6H14FO3P
Molecular Weight	184.15
AlogP	2.91
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	35.53
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	11.0

Bioactivity

Mechanism of Action	Action	Reference
Acetylcholinesterase inhibitor	INHIBITOR	PubMed PubMed


Protein: Acetylcholinesterase Description: Acetylcholinesterase Organism : Homo sapiens P22303 ENSG00000087085

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Hydrolase	-	120	13000	6000	-
Enzyme Protease Serine protease Serine protease SC clan Serine protease S10 family	-	10000	-	-	-

Assay Description	Organism	Bioactivity	Reference
In vitro inhibitory activity against acetylcholinesterase from electric eel	eel	480.0 nM
Inhibition of porcine liver carboxylesterase using [14C]GS-7340 substrate	Sus scrofa	50.0 nM
Inhibition of human AChE	Homo sapiens	1.3 10'5/M/min
Inhibition of human AChE by modified Ellman's spectrophotometric method	Homo sapiens	120.0 nM

Cross References

Resources	Reference
ChEBI	17941
ChEMBL	CHEMBL1025
DrugBank	DB00677
DrugCentral	1494
FDA SRS	12UHW9R67N
Human Metabolome Database	HMDB0014815
KEGG	C00202
PharmGKB	PA164748933
PubChem	5936
SureChEMBL	SCHEMBL63841
ZINC	ZINC000008214587

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).