1-Hexyl-4-(2-naphthalen-1-yl-vinyl)-pyridinium bromide

ID: ALA168155

Chembl Id: CHEMBL168155

PubChem CID: 44379713

Max Phase: Preclinical

Molecular Formula: C23H26BrN

Molecular Weight: 316.47

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H26N.BrH/c1-2-3-4-7-17-24-18-15-20(16-19-24)13-14-22-11-8-10-21-9-5-6-12-23(21)22;/h5-6,8-16,18-19H,2-4,7,17H2,1H3;1H/q+1;/p-1/b14-13+;

Standard InChI Key:  HUSUOTUADHEISB-IERUDJENSA-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: 316.47

Molecular Weight (Monoisotopic): 316.2060

AlogP: 5.88

#Rotatable Bonds: 7

Polar Surface Area: 3.88

Molecular Species: NEUTRAL

HBA: ┄

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.38

Np Likeness Score: -0.08

References

1. 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