ID: ALA4555120

Max Phase: Preclinical

Molecular Formula: C28H36N2O3

Molecular Weight: 448.61

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(CCOCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC

Standard InChI:  InChI=1S/C28H36N2O3/c1-31-26-15-14-21(20-27(26)32-2)16-19-33-18-9-3-8-17-29-28-22-10-4-6-12-24(22)30-25-13-7-5-11-23(25)28/h4,6,10,12,14-15,20H,3,5,7-9,11,13,16-19H2,1-2H3,(H,29,30)

Standard InChI Key:  HEPJUELRSNLABC-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: 448.61

Molecular Weight (Monoisotopic): 448.2726

AlogP: 5.97

#Rotatable Bonds: 12

Polar Surface Area: 52.61

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.89

CX LogP: 5.60

CX LogD: 4.27

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.35

Np Likeness Score: -0.54

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