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

ID: ALA4743873

Chembl Id: CHEMBL4743873

PubChem CID: 162645711

Max Phase: Preclinical

Molecular Formula: C21H19BrClF3N2

Molecular Weight: 391.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccc(C[n+]2ccc(N3CCCC3)c3ccc(Cl)cc32)cc1.[Br-]

Standard InChI:  InChI=1S/C21H19ClF3N2.BrH/c22-17-7-8-18-19(26-10-1-2-11-26)9-12-27(20(18)13-17)14-15-3-5-16(6-4-15)21(23,24)25;/h3-9,12-13H,1-2,10-11,14H2;1H/q+1;/p-1

Standard InChI Key:  DVYXVSNZMJLVCR-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: 391.84

Molecular Weight (Monoisotopic): 391.1183

AlogP: 5.45

#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: 1.55

CX LogD: 1.55

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -0.93

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