5-methyl-4-((4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylene)undecan-5-ol

ID: ALA2326210

PubChem CID: 54756218

Max Phase: Preclinical

Molecular Formula: C19H37BO3

Molecular Weight: 324.31

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H37BO3/c1-8-10-11-12-14-19(7,21)16(13-9-2)15-20-22-17(3,4)18(5,6)23-20/h15,21H,8-14H2,1-7H3/b16-15+

Standard InChI Key:  KXSUQOVJSKVXLA-FOCLMDBBSA-N

Molfile:  

     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.1945  -19.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117  -19.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859  -18.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945  -17.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859  -17.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859  -19.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935  -19.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995  -20.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039  -20.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167  -20.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300  -21.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2472  -21.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605  -22.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4777  -22.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966  -18.5834    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    5.3090  -18.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674  -17.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9079  -17.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443  -17.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117  -16.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946  -16.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1413  -17.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1413  -18.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  2 15  1  0
 16 17  1  0
 15 16  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 18 20  1  0
 18 21  1  0
 17 22  1  0
 17 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2326210

   (4E)-5-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]undecan-5-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: 324.31

Molecular Weight (Monoisotopic): 324.2836

AlogP: ┄

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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