ID: ALA3291020

Max Phase: Preclinical

Molecular Formula: C28H33N3O

Molecular Weight: 427.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCN(CCCC1CCN(Cc2ccccc2)CC1)Cc1ccc(O)c2ncccc12

Standard InChI:  InChI=1S/C28H33N3O/c1-2-17-30(22-25-12-13-27(32)28-26(25)11-6-16-29-28)18-7-10-23-14-19-31(20-15-23)21-24-8-4-3-5-9-24/h1,3-6,8-9,11-13,16,23,32H,7,10,14-15,17-22H2

Standard InChI Key:  MNJCTXPKVQZKIR-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: 427.59

Molecular Weight (Monoisotopic): 427.2624

AlogP: 5.07

#Rotatable Bonds: 9

Polar Surface Area: 39.60

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.46

CX Basic pKa: 9.57

CX LogP: 3.94

CX LogD: 1.65

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -1.02

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