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
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
acetylcholinesterase (Cartwright blood group) Hs Inhibitor Inhibition 7.3 pIC50 - 1
pIC50 7.3 (IC50 4.5x10-8 M) [1]
Description: Inhibition of ACHE activity in human serum.