ID: ALA2396973

Max Phase: Preclinical

Molecular Formula: C17H31N3O

Molecular Weight: 293.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCc1nc(N(C)C)nc(C)c1O

Standard InChI:  InChI=1S/C17H31N3O/c1-5-6-7-8-9-10-11-12-13-15-16(21)14(2)18-17(19-15)20(3)4/h21H,5-13H2,1-4H3

Standard InChI Key:  INFKXWZDJMDFAT-UHFFFAOYSA-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: 293.46

Molecular Weight (Monoisotopic): 293.2467

AlogP: 4.24

#Rotatable Bonds: 10

Polar Surface Area: 49.25

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.36

CX Basic pKa: 5.02

CX LogP: 5.05

CX LogD: 5.05

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.66

Np Likeness Score: -0.24

References

1. Goldschmidt R, Arce PM, Khdour OM, Collin VC, Dey S, Jaruvangsanti J, Fash DM, Hecht SM..  (2013)  Effects of cytoprotective antioxidants on lymphocytes from representative mitochondrial neurodegenerative diseases.,  21  (4): [PMID:23313093] [10.1016/j.bmc.2012.11.051]

2.  (2015)  Multifunctional radical quenchers and their uses, 

Source

Source(2):

• Scientific Literature
• BindingDB Database