5-Phenyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

ID: ALA4535194

PubChem CID: 134339374

Max Phase: Preclinical

Molecular Formula: C15H13NO3

Molecular Weight: 255.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1C=CC2(C=C1)OCCC(=O)N2c1ccccc1

Standard InChI:  InChI=1S/C15H13NO3/c17-13-6-9-15(10-7-13)16(14(18)8-11-19-15)12-4-2-1-3-5-12/h1-7,9-10H,8,11H2

Standard InChI Key:  JYPKMQVYZABPMG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.9534   -4.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493   -3.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215   -3.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257   -4.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440   -5.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534   -5.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665   -5.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3796   -5.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3796   -4.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665   -4.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0963   -4.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045   -3.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3841   -3.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845   -2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684   -1.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505   -2.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -3.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  1  7  1  0
  1 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  4 13  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 11 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4535194

   ---

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: 255.27

Molecular Weight (Monoisotopic): 255.0895

AlogP: 1.83

#Rotatable Bonds: 1

Polar Surface Area: 46.61

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.39

CX LogD: 2.39

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: 0.07

References

1. Venkanna A, Cho KH, Dhorma LP, Kumar DN, Hah JM, Park HG, Kim SY, Kim MH..  (2019)  Chemistry-oriented synthesis (ChOS) and target deconvolution on neuroprotective effect of a novel scaffold, oxaza spiroquinone.,  163  [PMID:30530196] [10.1016/j.ejmech.2018.11.037]

Source

Source(1):

• Scientific Literature