1-([1,1'-biphenyl]-4-ylmethyl)-4-(azepan-1-yl)-7-chloroquinolin-1-ium bromide

ID: ALA4784458

Chembl Id: CHEMBL4784458

PubChem CID: 162666770

Max Phase: Preclinical

Molecular Formula: C28H28BrClN2

Molecular Weight: 428.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1ccc2c(N3CCCCCC3)cc[n+](Cc3ccc(-c4ccccc4)cc3)c2c1.[Br-]

Standard InChI:  InChI=1S/C28H28ClN2.BrH/c29-25-14-15-26-27(30-17-6-1-2-7-18-30)16-19-31(28(26)20-25)21-22-10-12-24(13-11-22)23-8-4-3-5-9-23;/h3-5,8-16,19-20H,1-2,6-7,17-18,21H2;1H/q+1;/p-1

Standard InChI Key:  LMMZBFYEZOOREF-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: 428.00

Molecular Weight (Monoisotopic): 427.1936

AlogP: 6.88

#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: 3.21

CX LogD: 3.21

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.32

Np Likeness Score: -0.60

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