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

ID: ALA4514576

PubChem CID: 155539188

Max Phase: Preclinical

Molecular Formula: C16H15BINO3

Molecular Weight: 407.02

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCc1cccc2c1B(O)OC2)Nc1cccc(I)c1

Standard InChI:  InChI=1S/C16H15BINO3/c18-13-5-2-6-14(9-13)19-15(20)8-7-11-3-1-4-12-10-22-17(21)16(11)12/h1-6,9,21H,7-8,10H2,(H,19,20)

Standard InChI Key:  SXDDHWQWVZNRNX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   37.3871  -23.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3860  -23.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0940  -24.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0923  -22.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8009  -23.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8057  -23.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5857  -24.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0631  -23.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.5780  -22.8266    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   39.8259  -22.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.0898  -21.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3809  -21.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3785  -20.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6695  -20.2315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.0849  -20.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9630  -20.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2575  -20.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5515  -20.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5535  -21.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2674  -21.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9704  -21.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8427  -20.2348    0.0000 I   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
 18 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514576

   ---

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: 407.02

Molecular Weight (Monoisotopic): 407.0190

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Np Likeness Score: ┄

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