(-)3,4-dimethyl-2,5-diphenyl-1,3,2-oxazaborolidine

ID: ALA257210

PubChem CID: 13486073

Max Phase: Preclinical

Molecular Formula: C16H18BNO

Molecular Weight: 251.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H]1[C@@H](c2ccccc2)OB(c2ccccc2)N1C

Standard InChI:  InChI=1S/C16H18BNO/c1-13-16(14-9-5-3-6-10-14)19-17(18(13)2)15-11-7-4-8-12-15/h3-13,16H,1-2H3/t13-,16-/m0/s1

Standard InChI Key:  RHEOVNWEAAUANC-BBRMVZONSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  1  0  0  0  0  0999 V2000
   -3.0604    1.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770    0.5249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    0.0728    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437    0.5895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363    1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474    0.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7578    1.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7228    2.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4193    3.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1511    2.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820    1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4847    1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420   -1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025   -2.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682   -2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722   -1.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  9 10  1  0
  5  1  1  0
 10 11  2  0
  1  2  1  0
 11 12  1  0
  4  6  1  0
 12 13  2  0
 13  8  1  0
  3 14  1  0
  5  7  1  6
 14 15  2  0
  2  3  1  0
 15 16  1  0
  1  8  1  6
 16 17  2  0
  3  4  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA257210

   (4S,5R)-3,4-dimethyl-2,5-diphenyl-1,3,2-oxazaborolidine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 251.14

Molecular Weight (Monoisotopic): 251.1481

AlogP: ┄

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HBD (Lipinski): ┄

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CX Acidic pKa: ┄

CX Basic pKa: ┄

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References

1. Aharoni R, Bronstheyn M, Jabbour A, Zaks B, Srebnik M, Steinberg D..  (2008)  Oxazaborolidine derivatives inducing autoinducer-2 signal transduction in Vibrio harveyi.,  16  (4): [PMID:18053731] [10.1016/j.bmc.2007.11.032]

Source

Source(1):

• Scientific Literature