3-(1,3-Dihydro-1-hydroxy-2,1-benzoxaborol-7-yl)-N-(4-chlorophenyl)propanamide

ID: ALA4537197

PubChem CID: 155548307

Max Phase: Preclinical

Molecular Formula: C16H15BClNO3

Molecular Weight: 315.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCc1cccc2c1B(O)OC2)Nc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C16H15BClNO3/c18-13-5-7-14(8-6-13)19-15(20)9-4-11-2-1-3-12-10-22-17(21)16(11)12/h1-3,5-8,21H,4,9-10H2,(H,19,20)

Standard InChI Key:  HABSLBVZXGPVJT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   23.8457  -10.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8446  -10.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5526  -11.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5508   -9.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2594  -10.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2642  -10.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0443  -11.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5216  -10.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0365   -9.7474    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   26.2845   -8.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5484   -8.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8395   -8.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8370   -7.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1281   -7.1523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5435   -7.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4216   -7.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7160   -7.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0100   -7.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0120   -8.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7259   -8.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4290   -8.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3061   -8.7921    0.0000 Cl  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
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4537197

   ---

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: 315.56

Molecular Weight (Monoisotopic): 315.0834

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References

1. Zhang J, Zhang J, Hao G, Xin W, Yang F, Zhu M, Zhou H..  (2019)  Design, Synthesis, and Structure-Activity Relationship of 7-Propanamide Benzoxaboroles as Potent Anticancer Agents.,  62  (14): [PMID:31264855] [10.1021/acs.jmedchem.9b00736]

Source

Source(1):

• Scientific Literature