ID: ALA3291016

Max Phase: Preclinical

Molecular Formula: C26H29N3O

Molecular Weight: 399.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCN(Cc1ccc(O)c2ncccc12)CC1CCN(Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C26H29N3O/c1-2-15-29(20-23-10-11-25(30)26-24(23)9-6-14-27-26)19-22-12-16-28(17-13-22)18-21-7-4-3-5-8-21/h1,3-11,14,22,30H,12-13,15-20H2

Standard InChI Key:  AMRMOSRTGRJRGB-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: 399.54

Molecular Weight (Monoisotopic): 399.2311

AlogP: 4.29

#Rotatable Bonds: 7

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: 8.30

CX Basic pKa: 9.61

CX LogP: 3.18

CX LogD: 1.07

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -1.21

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