ID: ALA3291014

Max Phase: Preclinical

Molecular Formula: C25H27N3O

Molecular Weight: 385.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCN(Cc1ccc(O)c2ncccc12)C1CCN(Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C25H27N3O/c1-2-15-28(19-21-10-11-24(29)25-23(21)9-6-14-26-25)22-12-16-27(17-13-22)18-20-7-4-3-5-8-20/h1,3-11,14,22,29H,12-13,15-19H2

Standard InChI Key:  FXODSBFAYRIMIT-UHFFFAOYSA-N

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

Properties

Molecular Weight: 385.51

Molecular Weight (Monoisotopic): 385.2154

AlogP: 4.04

#Rotatable Bonds: 6

Polar Surface Area: 39.60

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.64

CX Basic pKa: 9.38

CX LogP: 2.98

CX LogD: 1.92

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: -1.27

References

1. Wang L, Esteban G, Ojima M, Bautista-Aguilera OM, Inokuchi T, Moraleda I, Iriepa I, Samadi A, Youdim MB, Romero A, Soriano E, Herrero R, Fernández Fernández AP, Ricardo-Martínez-Murillo, Marco-Contelles J, Unzeta M..  (2014)  Donepezil + propargylamine + 8-hydroxyquinoline hybrids as new multifunctional metal-chelators, ChE and MAO inhibitors for the potential treatment of Alzheimer's disease.,  80  [PMID:24813882] [10.1016/j.ejmech.2014.04.078]

Source

Source(1):

• Scientific Literature