ID: ALA3291015

Max Phase: Preclinical

Molecular Formula: C27H28N4O

Molecular Weight: 424.55

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H28N4O/c1-2-15-31(20-23-10-11-26(32)27-24(23)9-6-14-29-27)25(18-28)22-12-16-30(17-13-22)19-21-7-4-3-5-8-21/h1,3-11,14,22,25,32H,12-13,15-17,19-20H2

Standard InChI Key:  YTAMOLXXEXNVLH-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: 424.55

Molecular Weight (Monoisotopic): 424.2263

AlogP: 4.18

#Rotatable Bonds: 7

Polar Surface Area: 63.39

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.11

CX Basic pKa: 8.51

CX LogP: 3.37

CX LogD: 2.55

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: -0.94

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