4-(dimethylamino)-1-(4-(trifluoromethyl)benzyl)pyridin-1-ium bromide

ID: ALA4795134

Chembl Id: CHEMBL4795134

PubChem CID: 162672532

Max Phase: Preclinical

Molecular Formula: C15H16BrF3N2

Molecular Weight: 281.30

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H16F3N2.BrH/c1-19(2)14-7-9-20(10-8-14)11-12-3-5-13(6-4-12)15(16,17)18;/h3-10H,11H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  UDJDTHDZUWFQSR-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: 281.30

Molecular Weight (Monoisotopic): 281.1260

AlogP: 3.11

#Rotatable Bonds: 3

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: -0.48

CX LogD: -0.48

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -1.08

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