4-(azepan-1-yl)-1-benzyl-7-chloroquinolin-1-ium bromide

ID: ALA4763249

Chembl Id: CHEMBL4763249

PubChem CID: 162658997

Max Phase: Preclinical

Molecular Formula: C22H24BrClN2

Molecular Weight: 351.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1ccc2c(N3CCCCCC3)cc[n+](Cc3ccccc3)c2c1.[Br-]

Standard InChI:  InChI=1S/C22H24ClN2.BrH/c23-19-10-11-20-21(24-13-6-1-2-7-14-24)12-15-25(22(20)16-19)17-18-8-4-3-5-9-18;/h3-5,8-12,15-16H,1-2,6-7,13-14,17H2;1H/q+1;/p-1

Standard InChI Key:  CVUZJARIIHMFEI-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: 351.90

Molecular Weight (Monoisotopic): 351.1623

AlogP: 5.21

#Rotatable Bonds: 3

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: 1.56

CX LogD: 1.56

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -0.66

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