3-(benzo[d][1,3]dioxol-5-yl)-N-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-6-yl)acrylamide

ID: ALA4528506

PubChem CID: 155545128

Max Phase: Preclinical

Molecular Formula: C17H14BNO5

Molecular Weight: 323.11

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc2c(c1)B(O)OC2

Standard InChI:  InChI=1S/C17H14BNO5/c20-17(6-2-11-1-5-15-16(7-11)23-10-22-15)19-13-4-3-12-9-24-18(21)14(12)8-13/h1-8,21H,9-10H2,(H,19,20)/b6-2+

Standard InChI Key:  ZTKWGHUQIKGHQV-QHHAFSJGSA-N

Molfile:  

 
     RDKit          2D

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   42.9548  -20.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9536  -20.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6617  -21.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6599  -19.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3685  -20.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3733  -20.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1533  -21.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6307  -20.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.1456  -19.8385    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   45.3935  -19.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.2470  -19.6911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.5394  -20.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8316  -19.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1239  -20.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5396  -20.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.4161  -19.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4198  -18.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0071  -19.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7146  -20.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0042  -18.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7090  -18.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5392  -17.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.7294  -17.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3989  -18.3305    0.0000 O   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
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  5  6  1  0
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  1 11  1  0
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 14 16  1  0
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 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4528506

   ---

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: 323.11

Molecular Weight (Monoisotopic): 323.0965

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#RO5 Violations (Lipinski): ┄

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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]

2. Das BC, Adil Shareef M, Das S, Nandwana NK, Das Y, Saito M, Weiss LM..  (2022)  Boron-Containing heterocycles as promising pharmacological agents.,  63  [PMID:35453036] [10.1016/j.bmc.2022.116748]

Source

Source(1):

• Scientific Literature