5-methoxy-2-phenylisoindoline-1,3-dione

ID: ALA4476211

PubChem CID: 58852632

Max Phase: Preclinical

Molecular Formula: C15H11NO3

Molecular Weight: 253.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)C(=O)N(c1ccccc1)C2=O

Standard InChI:  InChI=1S/C15H11NO3/c1-19-11-7-8-12-13(9-11)15(18)16(14(12)17)10-5-3-2-4-6-10/h2-9H,1H3

Standard InChI Key:  MHLYJWUXEFWYLM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.7330   -6.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7319   -7.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4399   -7.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4381   -6.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1467   -6.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1515   -7.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9316   -7.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4089   -7.0514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9238   -6.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2241   -7.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6363   -7.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4527   -7.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8579   -7.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4408   -6.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6257   -6.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0238   -7.8806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3164   -7.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1886   -8.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1718   -5.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  8 10  1  0
  2 16  1  0
 16 17  1  0
  7 18  2  0
  9 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476211

   5-Methoxy-2-phenylisoindole-1,3-dione

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: 253.26

Molecular Weight (Monoisotopic): 253.0739

AlogP: 2.50

#Rotatable Bonds: 2

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: 2.42

CX LogD: 2.42

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: -0.94

References

1. Zhang X, Xu A, Lv J, Zhang Q, Ran Y, Wei C, Wu J..  (2020)  Development of small molecule inhibitors targeting NLRP3 inflammasome pathway for inflammatory diseases.,  185  [PMID:31699536] [10.1016/j.ejmech.2019.111822]

Source

Source(1):

• Scientific Literature