1-([1,1'-biphenyl]-4-ylmethyl)-7-chloro-4-(pyrrolidin-1-yl)quinolin-1-ium bromide

ID: ALA4798511

Chembl Id: CHEMBL4798511

PubChem CID: 162675992

Max Phase: Preclinical

Molecular Formula: C26H24BrClN2

Molecular Weight: 399.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1ccc2c(N3CCCC3)cc[n+](Cc3ccc(-c4ccccc4)cc3)c2c1.[Br-]

Standard InChI:  InChI=1S/C26H24ClN2.BrH/c27-23-12-13-24-25(28-15-4-5-16-28)14-17-29(26(24)18-23)19-20-8-10-22(11-9-20)21-6-2-1-3-7-21;/h1-3,6-14,17-18H,4-5,15-16,19H2;1H/q+1;/p-1

Standard InChI Key:  FQGXPCHSLFSSGS-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 399.94

Molecular Weight (Monoisotopic): 399.1623

AlogP: 6.10

#Rotatable Bonds: 4

Polar Surface Area: 7.12

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.32

CX LogD: 2.32

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.38

Np Likeness Score: -0.63

References

1. Serrán-Aguilera L,Mariotto E,Rubbini G,Castro Navas FF,Marco C,Carrasco-Jiménez MP,Ballarotto M,Macchiarulo A,Hurtado-Guerrero R,Viola G,Lopez-Cara LC.  (2020)  Synthesis, biological evaluation, in silico modeling and crystallization of novel small monocationic molecules with potent antiproliferative activity by dual mechanism.,  207  [PMID:32977218] [10.1016/j.ejmech.2020.112797]

Source

Source(1):

• Scientific Literature