1-(4-(trifluoromethyl)benzyl)quinuclidin-1-ium bromide

ID: ALA4785994

Chembl Id: CHEMBL4785994

PubChem CID: 162668186

Max Phase: Preclinical

Molecular Formula: C15H19BrF3N

Molecular Weight: 270.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccc(C[N+]23CCC(CC2)CC3)cc1.[Br-]

Standard InChI:  InChI=1S/C15H19F3N.BrH/c16-15(17,18)14-3-1-13(2-4-14)11-19-8-5-12(6-9-19)7-10-19;/h1-4,12H,5-11H2;1H/q+1;/p-1

Standard InChI Key:  QQEPXXFWWXAHBB-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: 270.32

Molecular Weight (Monoisotopic): 270.1464

AlogP: 3.84

#Rotatable Bonds: 2

Polar Surface Area: 0.00

Molecular Species: NEUTRAL

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.71

CX LogD: -0.71

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: -0.46

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