1-(2-Hydroxy-ethyl)-4-(2-naphthalen-1-yl-vinyl)-pyridinium bromide

ID: ALA19486

Chembl Id: CHEMBL19486

Cas Number: 26468-01-9

PubChem CID: 6441477

Max Phase: Preclinical

Molecular Formula: C19H18BrNO

Molecular Weight: 276.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OCC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]

Standard InChI:  InChI=1S/C19H18NO.BrH/c21-15-14-20-12-10-16(11-13-20)8-9-18-6-3-5-17-4-1-2-7-19(17)18;/h1-13,21H,14-15H2;1H/q+1;/p-1/b9-8+;

Standard InChI Key:  ZPGZAGRMHJDYMQ-HRNDJLQDSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 276.36

Molecular Weight (Monoisotopic): 276.1383

AlogP: 3.29

#Rotatable Bonds: 4

Polar Surface Area: 24.11

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.55

CX LogD: -0.55

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.73

Np Likeness Score: 0.09

References

1. DeBernardis JF, Gifford P, Rizk M, Ertel R, Abraham DJ, Siuda JF..  (1988)  Evaluation of the side arm of (naphthylvinyl)pyridinium inhibitors of choline acetyltransferase.,  31  (1): [PMID:3336013] [10.1021/jm00396a017]

2. Gray AP, Platz RD, Henderson TR, Chang TC, Takahashi K, Dretchen KL..  (1988)  Approaches to protection against nerve agent poisoning. (Naphthylvinyl)pyridine derivatives as potential antidotes.,  31  (4): [PMID:3351860] [10.1021/jm00399a022]

Source

Source(1):

• Scientific Literature