NEOSTIGMINE


Synonyms	Miostin Neostigmine Neostigmine (cation) Neostigmine cation Neostigmine hydroxide Neostigmine ion
Status
Molecule Category	Free-form
ATC	N07AA01 S01EB06
UNII	3982TWQ96G
EPA CompTox	DTXSID1023360


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

Structure


InChI Key	ALWKGYPQUAPLQC-UHFFFAOYSA-N
Smiles	CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1
InChI	InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H19N2O2+
Molecular Weight	223.3
AlogP	1.94
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	29.54
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	16.0

Assay Description	Organism	Bioactivity
Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method	Torpedo californica	4.6 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	12.59 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.14 %	Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	-0.14 %

Related Entries

Cross References

Resources	Reference
ChEBI	7514
ChEMBL	CHEMBL278020
DrugBank	DB01400
DrugCentral	1897
FDA SRS	3982TWQ96G
Human Metabolome Database	HMDB0015472
Guide to Pharmacology	8993
KEGG	C07258
PharmGKB	PA450611
PubChem	4456
SureChEMBL	SCHEMBL34419
ZINC	ZINC000000001792

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).