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

ID: ALA4755703

Chembl Id: CHEMBL4755703

PubChem CID: 72707146

Max Phase: Preclinical

Molecular Formula: C20H21BrN2

Molecular Weight: 289.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1cc[n+](Cc2ccc(-c3ccccc3)cc2)cc1.[Br-]

Standard InChI:  InChI=1S/C20H21N2.BrH/c1-21(2)20-12-14-22(15-13-20)16-17-8-10-19(11-9-17)18-6-4-3-5-7-18;/h3-15H,16H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  ZOCJITLWFXJZGH-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: 289.40

Molecular Weight (Monoisotopic): 289.1699

AlogP: 3.76

#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: 0.99

CX LogP: 0.29

CX LogD: 0.29

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.66

Np Likeness Score: -0.66

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