ID: ALA4450123

Max Phase: Preclinical

Molecular Formula: C17H20N2

Molecular Weight: 252.36

Molecule Type: Unknown

Representations

Canonical SMILES:  c1ccc2c(N3CCCC3)c3c(nc2c1)CCCC3

Standard InChI:  InChI=1S/C17H20N2/c1-3-9-15-13(7-1)17(19-11-5-6-12-19)14-8-2-4-10-16(14)18-15/h1,3,7,9H,2,4-6,8,10-12H2

Standard InChI Key:  MPPAGJFGXFSONE-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: 252.36

Molecular Weight (Monoisotopic): 252.1626

AlogP: 3.71

#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: 3.97

CX LogD: 2.68

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: -0.97

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