(E)-3-(3-(5-Bromobenzofuran-2-yl)-3-oxoprop-1-en-1-yl)-1-(2-bromobenzyl)pyridinium bromide

ID: ALA3633860

Chembl Id: CHEMBL3633860

PubChem CID: 122195609

Max Phase: Preclinical

Molecular Formula: C23H16Br3NO2

Molecular Weight: 498.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc[n+](Cc2ccccc2Br)c1)c1cc2cc(Br)ccc2o1.[Br-]

Standard InChI:  InChI=1S/C23H16Br2NO2.BrH/c24-19-8-10-22-18(12-19)13-23(28-22)21(27)9-7-16-4-3-11-26(14-16)15-17-5-1-2-6-20(17)25;/h1-14H,15H2;1H/q+1;/p-1/b9-7+;

Standard InChI Key:  AISJALQHCVIWGW-BXTVWIJMSA-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: 498.19

Molecular Weight (Monoisotopic): 495.9542

AlogP: 6.19

#Rotatable Bonds: 5

Polar Surface Area: 34.09

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.07

CX LogD: 2.07

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.19

Np Likeness Score: -0.32

References

1. Mostofi M, Mohammadi Ziarani G, Mahdavi M, Moradi A, Nadri H, Emami S, Alinezhad H, Foroumadi A, Shafiee A..  (2015)  Synthesis and structure-activity relationship study of benzofuran-based chalconoids bearing benzylpyridinium moiety as potent acetylcholinesterase inhibitors.,  103  [PMID:26363872] [10.1016/j.ejmech.2015.08.061]

Source

Source(1):

• Scientific Literature