2-(3,5-dihydroxyphenyl)-3H-naphtho[1,2-e][1,2]oxaborinine-3,8-diol

ID: ALA4552863

PubChem CID: 155556363

Max Phase: Preclinical

Molecular Formula: C18H13BO5

Molecular Weight: 320.11

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OB1Oc2ccc3cc(O)ccc3c2C=C1c1cc(O)cc(O)c1

Standard InChI:  InChI=1S/C18H13BO5/c20-12-2-3-15-10(5-12)1-4-18-16(15)9-17(19(23)24-18)11-6-13(21)8-14(22)7-11/h1-9,20-23H

Standard InChI Key:  OELUJEUXQGZHRF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   19.7391   -3.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7380   -4.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4460   -4.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1557   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1528   -3.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4442   -3.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8590   -3.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5656   -3.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5617   -1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8515   -2.2651    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   21.1420   -1.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2708   -2.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2668   -3.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6810   -2.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9756   -1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6809   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9716   -3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9663   -4.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6695   -4.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3796   -4.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3814   -3.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0313   -3.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4458   -5.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0863   -4.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  2  0
  7 10  1  0
  8 13  1  0
 12  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  2  0
 13 17  1  0
 16 14  1  0
 14 15  2  0
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 18 19  1  0
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 20 21  1  0
 21 16  2  0
  1 22  1  0
  3 23  1  0
 20 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4552863

   ---

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: 320.11

Molecular Weight (Monoisotopic): 320.0856

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References

1. Lu CJ, Hu J, Wang Z, Xie S, Pan T, Huang L, Li X..  (2018)  Discovery of boron-containing compounds as Aβ aggregation inhibitors and antioxidants for the treatment of Alzheimer's disease.,  9  (11): [PMID:30568754] [10.1039/C8MD00315G]

Source

Source(1):

• Scientific Literature