(E)-1-Ethyl-2-((1-ethylquinolin-2(1H)-ylidene)methyl)-6-iodo-4a,8a-dihydro-quinolinium iodide

ID: ALA4129778

Chembl Id: CHEMBL4129778

PubChem CID: 145962039

Max Phase: Preclinical

Molecular Formula: C23H22I2N2

Molecular Weight: 453.35

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H22IN2.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:  IYORREQAOMXWFD-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: 453.35

Molecular Weight (Monoisotopic): 453.0822

AlogP: 5.65

#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: 1.53

CX LogD: 1.53

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.37

Np Likeness Score: -0.60

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