7-chloro-4-((4-chlorophenyl)(methyl)amino)-1-(4-(trifluoromethyl)benzyl)quinolin-1-ium bromide

ID: ALA4747031

Chembl Id: CHEMBL4747031

PubChem CID: 162650228

Max Phase: Preclinical

Molecular Formula: C24H18BrCl2F3N2

Molecular Weight: 462.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(C(F)(F)F)cc2)c2cc(Cl)ccc12.[Br-]

Standard InChI:  InChI=1S/C24H18Cl2F3N2.BrH/c1-30(20-9-6-18(25)7-10-20)22-12-13-31(23-14-19(26)8-11-21(22)23)15-16-2-4-17(5-3-16)24(27,28)29;/h2-14H,15H2,1H3;1H/q+1;/p-1

Standard InChI Key:  DIBDAWCVORXZDH-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: 462.32

Molecular Weight (Monoisotopic): 461.0794

AlogP: 7.27

#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: 3.31

CX LogD: 3.31

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.29

Np Likeness Score: -0.89

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