ID: ALA4564873

Max Phase: Preclinical

Molecular Formula: C22H22N2O2

Molecular Weight: 346.43

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(/C=N/c2c3c(nc4ccccc24)CCCC3)cc1OC

Standard InChI:  InChI=1S/C22H22N2O2/c1-25-20-12-11-15(13-21(20)26-2)14-23-22-16-7-3-5-9-18(16)24-19-10-6-4-8-17(19)22/h3,5,7,9,11-14H,4,6,8,10H2,1-2H3/b23-14+

Standard InChI Key:  DBCMGEUCLGVZMZ-OEAKJJBVSA-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: 346.43

Molecular Weight (Monoisotopic): 346.1681

AlogP: 4.88

#Rotatable Bonds: 4

Polar Surface Area: 43.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.15

CX LogP: 5.02

CX LogD: 5.01

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -0.66

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