ID: ALA3633210

Max Phase: Preclinical

Molecular Formula: C17H25NO2

Molecular Weight: 275.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC[C@@H]1COC[C@@](c2ccccc2)(C2CCCCC2)O1

Standard InChI:  InChI=1S/C17H25NO2/c18-11-16-12-19-13-17(20-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1,3-4,7-8,15-16H,2,5-6,9-13,18H2/t16-,17-/m1/s1

Standard InChI Key:  LCQJTGTYLDIXSS-IAGOWNOFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 275.39

Molecular Weight (Monoisotopic): 275.1885

AlogP: 2.84

#Rotatable Bonds: 3

Polar Surface Area: 44.48

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.41

CX LogP: 2.99

CX LogD: 1.02

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.92

Np Likeness Score: 0.57

References

1. Bonifazi A, Del Bello F, Mammoli V, Piergentili A, Petrelli R, Cimarelli C, Pellei M, Schepmann D, Wünsch B, Barocelli E, Bertoni S, Flammini L, Amantini C, Nabissi M, Santoni G, Vistoli G, Quaglia W..  (2015)  Novel Potent N-Methyl-d-aspartate (NMDA) Receptor Antagonists or σ1 Receptor Ligands Based on Properly Substituted 1,4-Dioxane Ring.,  58  (21): [PMID:26430967] [10.1021/acs.jmedchem.5b01214]

Source

Source(1):

• Scientific Literature