5-acetyl-6-amino-2,2-diphenyl-4-(trichloromethyl)-2,3-dihydro-1,3,2-oxazaborinin-1-ium-2-uide

ID: ALA4539790

Cas Number: 2068818-02-8

PubChem CID: 145237739

Product Number: N288259, Order Now?

Max Phase: Preclinical

Molecular Formula: C18H16BCl3N2O2

Molecular Weight: 409.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)C1=C(C(Cl)(Cl)Cl)N[B-](c2ccccc2)(c2ccccc2)[O+]=C1N

Standard InChI:  InChI=1S/C18H16BCl3N2O2/c1-12(25)15-16(18(20,21)22)24-19(26-17(15)23,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,24H,23H2,1H3

Standard InChI Key:  VKECODDKRKQJNM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.3263   -7.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3263   -8.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0316   -8.5516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7369   -8.1471    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   11.7369   -7.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0316   -6.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7296   -8.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5220   -8.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0159   -9.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0083  -10.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7129  -10.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4266  -10.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4308   -9.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7299   -9.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5142   -9.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0900   -8.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8761   -7.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0922   -7.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0316   -6.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6174   -6.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6150   -6.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9109   -7.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6192   -8.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9109   -8.1492    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6204   -9.3740    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9066   -8.9602    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  4  7  1  0
  4  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  7  1  0
  8 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  8  1  0
  6 19  1  0
  1 20  1  0
 20 21  2  0
 20 22  1  0
  2 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
M  CHG  2   4  -1   5   1
M  END

Alternative Forms

1. Parent:

   

   ALA4539790

   NBC 6

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: 409.51

Molecular Weight (Monoisotopic): 408.0370

AlogP: ┄

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HBA: ┄

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#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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CX LogD: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

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