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N-Acetoxyethylpyridinium Bromide

ID: ALA3276432

Chembl Id: CHEMBL3276432

PubChem CID: 19762112

Max Phase: Preclinical

Molecular Formula: C9H12BrNO2

Molecular Weight: 166.20

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)OCC[n+]1ccccc1.[Br-]

Standard InChI:  InChI=1S/C9H12NO2.BrH/c1-9(11)12-8-7-10-5-3-2-4-6-10;/h2-6H,7-8H2,1H3;1H/q+1;/p-1

Standard InChI Key:  XEEGDFSSWVXHER-UHFFFAOYSA-M

Associated Targets(non-human)

ache Acetylcholinesterase (12221 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BCHE Butyrylcholinesterase (805 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Calculated Properties

Molecular Weight: 166.20Molecular Weight (Monoisotopic): 166.0863AlogP: 0.54#Rotatable Bonds: 3
Polar Surface Area: 30.18Molecular Species: NEUTRALHBA: 2HBD:
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: -3.44CX LogD: -3.44
Aromatic Rings: 1Heavy Atoms: 12QED Weighted: 0.48Np Likeness Score: 0.34

References

1. Chen WS, Cocolas GH, Cavallito CJ, Chai KJ..  (1977)  Potent reversible anticholinesterase agents. Bis- and mono-N-substituted benzoquinolinium halides.,  20  (12): [PMID:592327] [10.1021/jm00222a016]

Source