ID: ALA539219

Max Phase: Preclinical

Molecular Formula: C12H17NO

Molecular Weight: 191.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(/C=[N+](\[O-])C(C)(C)C)cc1

Standard InChI:  InChI=1S/C12H17NO/c1-10-5-7-11(8-6-10)9-13(14)12(2,3)4/h5-9H,1-4H3/b13-9-

Standard InChI Key:  DNDBJRRKSXYKML-LCYFTJDESA-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: 191.27

Molecular Weight (Monoisotopic): 191.1310

AlogP: 2.72

#Rotatable Bonds: 1

Polar Surface Area: 26.07

Molecular Species: ACID

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.61

CX Basic pKa:

CX LogP: 0.07

CX LogD: 2.09

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.29

Np Likeness Score: -0.42

References

1. Dias AG, Santos CE, Cyrino FZ, Bouskela E, Costa PR..  (2009)  N-tert-butyl and N-methyl nitrones derived from aromatic aldehydes inhibit macromolecular permeability increase induced by ischemia/reperfusion in hamsters.,  17  (11): [PMID:19410467] [10.1016/j.bmc.2009.04.004]

2.  (2013)  Compositions and methods of inhibiting retinal degeneration, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data