1-([1,1'-biphenyl]-4-ylmethyl)-4-(pyrrolidin-1-yl)pyridin-1-ium bromide

ID: ALA4748826

Chembl Id: CHEMBL4748826

PubChem CID: 162649853

Max Phase: Preclinical

Molecular Formula: C22H23BrN2

Molecular Weight: 315.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  [Br-].c1ccc(-c2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)cc1

Standard InChI:  InChI=1S/C22H23N2.BrH/c1-2-6-20(7-3-1)21-10-8-19(9-11-21)18-23-16-12-22(13-17-23)24-14-4-5-15-24;/h1-3,6-13,16-17H,4-5,14-15,18H2;1H/q+1;/p-1

Standard InChI Key:  IQEKMMLRZVXQMA-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: 315.44

Molecular Weight (Monoisotopic): 315.1856

AlogP: 4.29

#Rotatable Bonds: 4

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: 0.70

CX LogD: 0.70

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.65

Np Likeness Score: -0.75

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