(E)-1-(2-Bromobenzyl)-3-(3-(7-methoxybenzofuran-2-yl)-3-oxoprop-1-en-1-yl)pyridinium bromide

ID: ALA3633865

Chembl Id: CHEMBL3633865

PubChem CID: 122195619

Max Phase: Preclinical

Molecular Formula: C24H19Br2NO3

Molecular Weight: 449.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc2cc(C(=O)/C=C/c3ccc[n+](Cc4ccccc4Br)c3)oc12.[Br-]

Standard InChI:  InChI=1S/C24H19BrNO3.BrH/c1-28-22-10-4-8-18-14-23(29-24(18)22)21(27)12-11-17-6-5-13-26(15-17)16-19-7-2-3-9-20(19)25;/h2-15H,16H2,1H3;1H/q+1;/p-1/b12-11+;

Standard InChI Key:  NTORLFHKPHQTHL-CALJPSDSSA-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: 449.32

Molecular Weight (Monoisotopic): 448.0543

AlogP: 5.44

#Rotatable Bonds: 6

Polar Surface Area: 43.32

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.14

CX LogD: 1.14

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.22

Np Likeness Score: -0.17

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