ID: ALA3291019

Max Phase: Preclinical

Molecular Formula: C29H32N4O

Molecular Weight: 452.60

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C29H32N4O/c1-2-17-33(22-25-11-13-28(34)29-27(25)9-6-16-31-29)26(20-30)12-10-23-14-18-32(19-15-23)21-24-7-4-3-5-8-24/h1,3-9,11,13,16,23,26,34H,10,12,14-15,17-19,21-22H2

Standard InChI Key:  ATRSFRGWPPYVGZ-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: 452.60

Molecular Weight (Monoisotopic): 452.2576

AlogP: 4.96

#Rotatable Bonds: 9

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: 8.71

CX Basic pKa: 9.44

CX LogP: 3.94

CX LogD: 2.89

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -0.85

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]

2. Wu MY, Esteban G, Brogi S, Shionoya M, Wang L, Campiani G, Unzeta M, Inokuchi T, Butini S, Marco-Contelles J..  (2016)  Donepezil-like multifunctional agents: Design, synthesis, molecular modeling and biological evaluation.,  121  [PMID:26471320] [10.1016/j.ejmech.2015.10.001]

Source

Source(1):

• Scientific Literature