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

ID: ALA4758159

Chembl Id: CHEMBL4758159

PubChem CID: 162656934

Max Phase: Preclinical

Molecular Formula: C23H23BrClF3N2

Molecular Weight: 419.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccc(C[n+]2ccc(N3CCCCCC3)c3ccc(Cl)cc32)cc1.[Br-]

Standard InChI:  InChI=1S/C23H23ClF3N2.BrH/c24-19-9-10-20-21(28-12-3-1-2-4-13-28)11-14-29(22(20)15-19)16-17-5-7-18(8-6-17)23(25,26)27;/h5-11,14-15H,1-4,12-13,16H2;1H/q+1;/p-1

Standard InChI Key:  MRMCZKIBTXWENK-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: 419.90

Molecular Weight (Monoisotopic): 419.1496

AlogP: 6.23

#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: 2.44

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -0.88

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