1-phenyl-2-((4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylene)pentan-1-ol

ID: ALA2326216

PubChem CID: 54756334

Max Phase: Preclinical

Molecular Formula: C18H27BO3

Molecular Weight: 302.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC/C(=C\B1OC(C)(C)C(C)(C)O1)C(O)c1ccccc1

Standard InChI:  InChI=1S/C18H27BO3/c1-6-10-15(16(20)14-11-8-7-9-12-14)13-19-21-17(2,3)18(4,5)22-19/h7-9,11-13,16,20H,6,10H2,1-5H3/b15-13+

Standard InChI Key:  ILLFBEFIXYCRIV-FYWRMAATSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   12.4125  -14.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8185  -13.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6356  -13.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4072  -12.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0920  -12.7065    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   14.9060  -12.6767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1312  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4518  -11.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8090  -11.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6599  -10.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8675  -10.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7082  -11.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8362  -12.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8131  -11.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4019  -11.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8238  -14.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5953  -14.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1880  -13.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3716  -13.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9648  -14.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3805  -14.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1955  -14.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  6  7  1  0
  5  6  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
  7 13  1  0
  4 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2326216

   (2E)-1-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pentan-1-ol

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: 302.22

Molecular Weight (Monoisotopic): 302.2053

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References

1. Botvinik Livshits A, Al Quntar AA, Yekhtin Z, Srebnik M, Dagan A..  (2013)  Novel 3-hydroxy vinylboronates influence sphingolipid metabolism, cause apoptosis in Jurkat cells and prevent tumor development in nude mice.,  23  (2): [PMID:23232057] [10.1016/j.bmcl.2012.11.028]

Source

Source(1):

• Scientific Literature