ID: ALA4545701

Max Phase: Preclinical

Molecular Formula: C40H44N2O3

Molecular Weight: 600.80

Molecule Type: Unknown

Representations

Canonical SMILES:  c1ccc(COc2ccc(CCOCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2OCc2ccccc2)cc1

Standard InChI:  InChI=1S/C40H44N2O3/c1-4-14-32(15-5-1)29-44-38-23-22-31(28-39(38)45-30-33-16-6-2-7-17-33)24-27-43-26-13-3-12-25-41-40-34-18-8-10-20-36(34)42-37-21-11-9-19-35(37)40/h1-2,4-8,10,14-18,20,22-23,28H,3,9,11-13,19,21,24-27,29-30H2,(H,41,42)

Standard InChI Key:  KABZVCNOZFGCQY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 600.80

Molecular Weight (Monoisotopic): 600.3352

AlogP: 9.11

#Rotatable Bonds: 16

Polar Surface Area: 52.61

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.89

CX LogP: 9.05

CX LogD: 7.72

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.11

Np Likeness Score: -0.51

References

1. Roldán-Peña JM, Romero-Real V, Hicke J, Maya I, Franconetti A, Lagunes I, Padrón JM, Padrón JM, Petralla S, Poeta E, Naldi M, Bartolini M, Monti B, Bolognesi ML, López Ó, Fernández-Bolaños JG..  (2019)  Tacrine-O-protected phenolics heterodimers as multitarget-directed ligands against Alzheimer's disease: Selective subnanomolar BuChE inhibitors.,  181  [PMID:31376562] [10.1016/j.ejmech.2019.07.053]

Source

Source(1):

• Scientific Literature