ID: ALA4549672

Max Phase: Preclinical

Molecular Formula: C18H22N2

Molecular Weight: 266.39

Molecule Type: Unknown

Representations

Canonical SMILES:  c1ccc2c(N3CCCCC3)c3c(nc2c1)CCCC3

Standard InChI:  InChI=1S/C18H22N2/c1-6-12-20(13-7-1)18-14-8-2-4-10-16(14)19-17-11-5-3-9-15(17)18/h2,4,8,10H,1,3,5-7,9,11-13H2

Standard InChI Key:  PHKKNMUDCVZREA-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: 266.39

Molecular Weight (Monoisotopic): 266.1783

AlogP: 4.10

#Rotatable Bonds: 1

Polar Surface Area: 16.13

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.83

CX LogP: 4.42

CX LogD: 3.12

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -0.94

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