neostigmine   Click here for help

GtoPdb Ligand ID: 8993

Synonyms: Prostigmin®
Approved drug
neostigmine is an approved drug (FDA)
Compound class: Synthetic organic
Comment: Neostigmine is a peripherally acting, reversible acetylcholinesterase (ACHE) inhibitor. Marketed formulations contain neostigmine bromide (PubChem CID 8246) or neostigmine methylsulfate (CID 5824).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 29.54
Molecular weight 223.14
XLogP 1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(N(C)C)Oc1cccc(c1)[N+](C)(C)C
Isomeric SMILES O=C(N(C)C)Oc1cccc(c1)[N+](C)(C)C
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
InChI Key ALWKGYPQUAPLQC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA)
WHO Essential Medicine WHO Model List of Essential Medicines (21st List, 2019). Access PDF version.
IUPAC Name Click here for help
[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium
International Nonproprietary Names Click here for help
INN number INN
401 neostigmine bromide
Synonyms Click here for help
Prostigmin®
Database Links Click here for help
BindingDB Ligand 50022775
CAS Registry No. 59-99-4
ChEMBL Ligand CHEMBL278020
DrugBank Ligand DB01400
DrugCentral Ligand 1897
GtoPdb PubChem SID 310264771
PubChem CID 4456
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