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

ID: ALA5265756

Chembl Id: CHEMBL5265756

Max Phase: Preclinical

Molecular Formula: C23H21Cl3N2O

Molecular Weight: 411.33

Names and Identifiers

Canonical SMILES:  Cl.Oc1c(Cl)cc(Cl)c2ccc(/C=C/C3=CCN(Cc4ccccc4)CC3)nc12

Standard InChI:  InChI=1S/C23H20Cl2N2O.ClH/c24-20-14-21(25)23(28)22-19(20)9-8-18(26-22)7-6-16-10-12-27(13-11-16)15-17-4-2-1-3-5-17;/h1-10,14,28H,11-13,15H2;1H/b7-6+;

Standard InChI Key:  MIFREJOCNRWKDE-UHDJGPCESA-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: 411.33

Molecular Weight (Monoisotopic): 410.0953

AlogP: 6.09

#Rotatable Bonds: 4

Polar Surface Area: 36.36

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.89

CX Basic pKa: 8.79

CX LogP: 4.58

CX LogD: 4.54

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -0.67

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