ECHOTHIOPHATE


Synonyms	Echothiophate Echothiophate cation Echothiophate ion Ecothiopate Ecothiopate cation
Status
Molecule Category	Free-form
UNII	0F350BVT6S


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

Structure


InChI Key	BJOLKYGKSZKIGU-UHFFFAOYSA-N
Smiles	CCOP(=O)(OCC)SCC[N+](C)(C)C
InChI	InChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C9H23NO3PS+
Molecular Weight	256.33
AlogP	2.61
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	8.0
Polar Surface Area	35.53
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	15.0

Bioactivity

Mechanism of Action	Action	Reference
Acetylcholinesterase inhibitor	INHIBITOR	FDA


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

Cross References

Resources	Reference
ChEBI	4753
ChEMBL	CHEMBL1201341
DrugBank	DB01057
DrugCentral	982
FDA SRS	0F350BVT6S
Human Metabolome Database	HMDB0015190
KEGG	C06975
PubChem	10548
SureChEMBL	SCHEMBL1048167
ZINC	ZINC000001530628

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).

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).