| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 29th, 2005 | 16 | No |
Popular Name: Neostigmine bromide Neostigmine bromide
Find On: PubMed — Wikipedia — Google
CAS Numbers: 114-80-7 , 114-80-7, 59-99-4 , 114-80-7, 59-99-4 [neostigmine] , 51-60-5 , 59-99-4 , [114-80-7] , [51-60-5]
(m-Hydroxyphenyl)trimethylammonium dimethylcarbamate
(m-Hydroxyphenyl)trimethylammonium dimethylcarbamate (ester)
114-80-7; C08197; Neo proserine; Neostigmine bromide
114-80-7; D00995; Neostigmine bromide (JAN/USP/INN); Vagostigmin (TN)
114-80-7; Neostigmine bromide; Prestwick_352
3-((Dimethylcarbamoyl)oxy)-N,N,N-trimethylbenzenaminium bromide
3-((Dimethylcarbamoyl)oxy)-N,N,N-trimethylbenzenaminium methyl sulfate
3-(N,N-Dimethylcarbamoyloxy)-N,N,N,-trimethylanilinium bromide
3-Trimethylammoniumphenyl N,N-dimethylcarbamate
3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium
3-[[(Dimethylamino)carbonyl]oxy]-N,N,N-trimethylbenzenaminium methyl sulfate
3-{[(dimethylamino)carbonyl]oxy}-N,N,N-trimethylanilinium
51-60-5; C08200; Neostigmine methylsulfate
51-60-5; D00998; Neostigmine methylsulfate (JP16/USP); Prostigmin (TN)
59-99-4; D08261; Neostigmine (BAN); Prostigmin (TN)
Ammonium, (m-hydroxyphenyl)trimethyl-, dimethylcarbamate (ester)
Benzenaminium, 3-(((dimethylamino)carbonyl)oxy)-N,N,N-trimethyl-
Benzenaminium, 3-(((dimethylamino)carbonyl)oxy)-N,N,N-trimethyl- (9CI)
InChI=1/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1
m-Trimethylammoniumphenyldimethylcarbamate
Methanesulfonate(3-dimethylcarbamoyloxy-phenyl)-trimethyl-ammonium
Neostigmine (BAN); Neostigmine Methylsulfate (FDA
Neostigmine (BAN); Neostigmine Methylsulfate (JAN
Neostigmine bromide (Prostigmin)
Neostigmine methyl sulphate; >98%
USP); Neostigmine Bromide (BAN
[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium
[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium bromide
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | -2.34 | 7.92 | -35.58 | 0 | 4 | 1 | 30 | 223.296 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 2.53 | Bitter DB |
| MP | 146 | TCI |
| ALOGPS_SOLUBILITY | 6.77e-02 g/l | DrugBank-approved |
| Target | AChR | Selleck Chemicals |
| mechanism | Along with several other drugs that have a similar mode of action, it inhibits the action of the enzyme cholinesterase, which destroys the substance acetylcholine at nerve endings. | IBScreen Bioactives |
| biological_use | Anticholinesterase | IBScreen Bioactives |
| mechanism | Because neostigmine increases the effective concentration of acetylcholine | IBScreen Bioactives |
| therap | cholinergic | MicroSource Spectrum |
| mechanism | Parasympathomimetic | IBScreen Bioactives IBScreen Bioactives |
| Therapy | Reversible inhibitor of acetylcholinesterase | SMDC Iconix |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES-10-E | Acetylcholinesterase (cluster #10 Of 12), Eukaryotic | Eukaryotes | 40 | 0.65 | Binding ≤ 10μM |
| CHLE-1-E | Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic | Eukaryotes | 800 | 0.53 | Binding ≤ 10μM |
| Z50501-3-O | Gallus Gallus (cluster #3 Of 3), Other | Other | 28 | 0.66 | Functional ≤ 10μM |
| Z50512-1-O | Cavia Porcellus (cluster #1 Of 7), Other | Other | 28 | 0.66 | Functional ≤ 10μM |
| Z50594-1-O | Mus Musculus (cluster #1 Of 9), Other | Other | 900 | 0.53 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES_RAT | P37136 | Acetylcholinesterase, Rat | 37.5 | 0.65 | Binding ≤ 1μM |
| ACES_HUMAN | P22303 | Acetylcholinesterase, Human | 18.8 | 0.68 | Binding ≤ 1μM |
| ACES_ELEEL | O42275 | Acetylcholinesterase, Eleel | 1000 | 0.53 | Binding ≤ 1μM |
| CHLE_HUMAN | P06276 | Butyrylcholinesterase, Human | 60 | 0.63 | Binding ≤ 1μM |
| ACES_RAT | P37136 | Acetylcholinesterase, Rat | 37.5 | 0.65 | Binding ≤ 10μM |
| ACES_HUMAN | P22303 | Acetylcholinesterase, Human | 18.8 | 0.68 | Binding ≤ 10μM |
| ACES_ELEEL | O42275 | Acetylcholinesterase, Eleel | 1000 | 0.53 | Binding ≤ 10μM |
| CHLE_HUMAN | P06276 | Butyrylcholinesterase, Human | 60 | 0.63 | Binding ≤ 10μM |
| Z50512 | Z50512 | Cavia Porcellus | 28 | 0.66 | Functional ≤ 10μM |
| Z50501 | Z50501 | Gallus Gallus | 28 | 0.66 | Functional ≤ 10μM |
| Z50594 | Z50594 | Mus Musculus | 900 | 0.53 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Neurotransmitter Clearance In The Synaptic Cleft | |
| Synthesis of PC | |
| Synthesis, secretion, and deacylation of Ghrelin |
