(E)-6-Bromo-1-ethyl-2-((1-ethylquinolin-2(1H)-ylidene)methyl)quinolinium 2,2,2-trifluoroacetate

ID: ALA4127730

Chembl Id: CHEMBL4127730

PubChem CID: 145961095

Max Phase: Preclinical

Molecular Formula: C23H22BrIN2

Molecular Weight: 406.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1/C(=C/c2ccc3cc(Br)ccc3[n+]2CC)C=Cc2ccccc21.[I-]

Standard InChI:  InChI=1S/C23H22BrN2.HI/c1-3-25-20(12-9-17-7-5-6-8-22(17)25)16-21-13-10-18-15-19(24)11-14-23(18)26(21)4-2;/h5-16H,3-4H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  BASDQVHEJAXLNE-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 406.35

Molecular Weight (Monoisotopic): 405.0961

AlogP: 5.80

#Rotatable Bonds: 3

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: 1.37

CX LogD: 1.37

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.50

Np Likeness Score: -0.46

References

1. Krause-Heuer AM, Fraser-Spears R, Dobrowolski JC, Ashford ME, Wyatt NA, Roberts MP, Gould GG, Cheah WC, Ng CKL, Bhadbhade M, Zhang B, Greguric I, Wheate NJ, Kumar N, Koek W, Callaghan PD, Daws LC, Fraser BH..  (2017)  Evaluation of the antidepressant therapeutic potential of isocyanine and pseudoisocyanine analogues of the organic cation decynium-22.,  137  [PMID:28624702] [10.1016/j.ejmech.2017.06.011]

Source

Source(1):

• Scientific Literature