(E)-2-(2-(1-(2-bromobenzyl)-1,2,3,6-tetrahydropyridin-4-yl)vinyl)-5,7-dichloroquinolin-8-ol hydrochloride

ID: ALA5287466

Chembl Id: CHEMBL5287466

Max Phase: Preclinical

Molecular Formula: C23H20BrCl3N2O

Molecular Weight: 490.23

Names and Identifiers

Canonical SMILES:  Cl.Oc1c(Cl)cc(Cl)c2ccc(/C=C/C3=CCN(Cc4ccccc4Br)CC3)nc12

Standard InChI:  InChI=1S/C23H19BrCl2N2O.ClH/c24-19-4-2-1-3-16(19)14-28-11-9-15(10-12-28)5-6-17-7-8-18-20(25)13-21(26)23(29)22(18)27-17;/h1-9,13,29H,10-12,14H2;1H/b6-5+;

Standard InChI Key:  LJXBAISVHPUCNX-IPZCTEOASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 490.23

Molecular Weight (Monoisotopic): 488.0058

AlogP: 6.86

#Rotatable Bonds: 4

Polar Surface Area: 36.36

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.78

CX Basic pKa: 7.49

CX LogP: 5.81

CX LogD: 5.79

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.43

Np Likeness Score: -0.80

References

1. Li X, Li T, Zhang P, Li X, Lu L, Sun Y, Zhang B, Allen S, White L, Phillips J, Zhu Z, Yao H, Xu J..  (2022)  Discovery of novel hybrids containing clioquinol-1-benzyl-1,2,3,6-tetrahydropyridine as multi-target-directed ligands (MTDLs) against Alzheimer's disease.,  244  [PMID:36257284] [10.1016/j.ejmech.2022.114841]

Source

Source(1):

• Scientific Literature