N-(4-chloro-3-(2-(dimethylamino)ethoxy)phenyl)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-5-carboxamide

ID: ALA4440066

PubChem CID: 155514477

Max Phase: Preclinical

Molecular Formula: C18H20BClN2O4

Molecular Weight: 374.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCOc1cc(NC(=O)c2ccc3c(c2)COB3O)ccc1Cl

Standard InChI:  InChI=1S/C18H20BClN2O4/c1-22(2)7-8-25-17-10-14(4-6-16(17)20)21-18(23)12-3-5-15-13(9-12)11-26-19(15)24/h3-6,9-10,24H,7-8,11H2,1-2H3,(H,21,23)

Standard InChI Key:  WUJGFQGAACZVHH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   21.8823   -3.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8807   -4.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5880   -4.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5848   -3.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2927   -3.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3001   -4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0812   -4.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5567   -3.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0693   -3.3176    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   24.3149   -2.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1727   -4.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4653   -4.3998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1722   -5.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7573   -4.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0538   -4.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3463   -4.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3453   -5.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0577   -6.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7623   -5.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6379   -6.0322    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.6390   -4.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9309   -4.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2236   -4.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5155   -4.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8082   -4.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5145   -5.6190    0.0000 C   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
  9 10  1  0
  2 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  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
 17 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4440066

   ---

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: 374.63

Molecular Weight (Monoisotopic): 374.1205

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References

1. Fernandes GFS, Denny WA, Dos Santos JL..  (2019)  Boron in drug design: Recent advances in the development of new therapeutic agents.,  179  [PMID:31288128] [10.1016/j.ejmech.2019.06.092]

Source

Source(1):

• Scientific Literature