4-Methoxyphenyl t-butyl nitrone

ID: ALA4456172

PubChem CID: 10176645

Max Phase: Preclinical

Molecular Formula: C12H17NO2

Molecular Weight: 207.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=[N+](\[O-])C(C)(C)C)cc1

Standard InChI:  InChI=1S/C12H17NO2/c1-12(2,3)13(14)9-10-5-7-11(15-4)8-6-10/h5-9H,1-4H3/b13-9-

Standard InChI Key:  ORMAPJWECRKKAC-LCYFTJDESA-N

Molfile:  

 
     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.8950   -8.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071   -7.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -8.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113   -8.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -9.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950   -8.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194   -9.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316   -8.9759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4396   -9.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1477   -8.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4396  -10.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1477   -9.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316   -8.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -7.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789   -8.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  8 13  1  0
  1 14  1  0
 14 15  1  0
M  CHG  2   8   1  13  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4456172

   (z)-N-(t-butyl)-1-(4-methoxyphenyl)methanimine oxide

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

Calculated Properties

Molecular Weight: 207.27

Molecular Weight (Monoisotopic): 207.1259

AlogP: 2.42

#Rotatable Bonds: 2

Polar Surface Area: 35.30

Molecular Species: ACID

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.29

CX Basic pKa: ┄

CX LogP: -0.60

CX LogD: 1.42

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.32

Np Likeness Score: -0.23

References

1.  (2013)  Compositions and methods of inhibiting retinal degeneration, 

Source

Source(1):

• Patent Bioactivity Data