1-benzyl-7-chloro-4-(pyrrolidin-1-yl)quinolin-1-ium bromide

ID: ALA4755424

Chembl Id: CHEMBL4755424

PubChem CID: 162656079

Max Phase: Preclinical

Molecular Formula: C20H20BrClN2

Molecular Weight: 323.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1ccc2c(N3CCCC3)cc[n+](Cc3ccccc3)c2c1.[Br-]

Standard InChI:  InChI=1S/C20H20ClN2.BrH/c21-17-8-9-18-19(22-11-4-5-12-22)10-13-23(20(18)14-17)15-16-6-2-1-3-7-16;/h1-3,6-10,13-14H,4-5,11-12,15H2;1H/q+1;/p-1

Standard InChI Key:  QGJNQYJOYWJFKA-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: 323.85

Molecular Weight (Monoisotopic): 323.1310

AlogP: 4.43

#Rotatable Bonds: 3

Polar Surface Area: 7.12

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.67

CX LogD: 0.67

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.65

Np Likeness Score: -0.71

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