ID: ALA3291018

Max Phase: Preclinical

Molecular Formula: C27H31N3O

Molecular Weight: 413.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCN(CCC1CCN(Cc2ccccc2)CC1)Cc1ccc(O)c2ncccc12

Standard InChI:  InChI=1S/C27H31N3O/c1-2-16-29(21-24-10-11-26(31)27-25(24)9-6-15-28-27)17-12-22-13-18-30(19-14-22)20-23-7-4-3-5-8-23/h1,3-11,15,22,31H,12-14,16-21H2

Standard InChI Key:  AAHFVXABQPDRND-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: 413.57

Molecular Weight (Monoisotopic): 413.2467

AlogP: 4.68

#Rotatable Bonds: 8

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: 8.89

CX Basic pKa: 9.55

CX LogP: 3.58

CX LogD: 1.50

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -1.09

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