2-(3,4-dihydroxyphenyl)-3H-naphtho[1,2-e][1,2]oxaborinine-3,8-diol

ID: ALA4476718

PubChem CID: 155538615

Max Phase: Preclinical

Molecular Formula: C18H13BO5

Molecular Weight: 320.11

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OB1Oc2ccc3cc(O)ccc3c2C=C1c1ccc(O)c(O)c1

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

Standard InChI Key:  SBZNPOPGBHXOEC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   12.5454   -9.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5442  -10.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2523  -10.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9619  -10.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9591   -9.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2505   -9.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6653   -9.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3718   -9.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3679   -7.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6577   -8.3115    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   13.9482   -7.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0770   -8.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0730   -9.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4872   -8.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7818   -7.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4872   -9.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7778   -9.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7725  -10.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4758  -10.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1858  -10.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1877   -9.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8376   -9.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8362  -10.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8925  -10.7634    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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 20 21  1  0
 21 16  2  0
  1 22  1  0
  2 23  1  0
 20 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476718

   ---

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