(4-((2-((7-Nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)benzamido)methyl)phenyl)boronic acid

ID: ALA4457513

PubChem CID: 145124306

Max Phase: Preclinical

Molecular Formula: C20H16BN5O6

Molecular Weight: 433.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCc1ccc(B(O)O)cc1)c1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12

Standard InChI:  InChI=1S/C20H16BN5O6/c27-20(22-11-12-5-7-13(8-6-12)21(28)29)14-3-1-2-4-15(14)23-16-9-10-17(26(30)31)19-18(16)24-32-25-19/h1-10,23,28-29H,11H2,(H,22,27)

Standard InChI Key:  DFVATHMAHQYGPC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   29.1012  -16.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1003  -15.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0798  -15.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.0789  -13.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985  -13.3331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   29.0933   -6.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0736   -6.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1758   -6.5945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8706   -7.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1772   -8.4727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0745   -8.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0924   -5.2487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0719   -4.6763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0712   -4.6778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0772  -11.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0824  -18.5178    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   31.1036  -19.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1029  -19.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  2  0
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  9  8  1  0
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 20 26  1  0
 26 27  2  0
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  9 29  2  0
  1 30  1  0
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 30 32  1  0
M  CHG  2  26   1  28  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4457513

   ---

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: 433.19

Molecular Weight (Monoisotopic): 433.1194

AlogP: ┄

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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.  (2016)  C-myc ligands capable of dimerizing in an aqueous solution, and methods of using same, 

Source

Source(1):

• Patent Bioactivity Data