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

ID: ALA2326211

PubChem CID: 54756221

Max Phase: Preclinical

Molecular Formula: C17H33BO3

Molecular Weight: 296.26

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H33BO3/c1-8-10-12-17(7,19)14(11-9-2)13-18-20-15(3,4)16(5,6)21-18/h13,19H,8-12H2,1-7H3/b14-13+

Standard InChI Key:  MCRQUIUXIRWANL-BUHFOSPRSA-N

Molfile:  

     RDKit          2D

 21 21  0  0  0  0  0  0  0  0999 V2000
   10.1571  -19.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9743  -19.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7485  -18.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571  -18.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7485  -17.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7485  -20.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561  -19.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621  -20.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1666  -20.7435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9793  -20.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3927  -21.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4592  -18.8021    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   12.2716  -18.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5300  -18.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8706  -17.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2069  -18.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2744  -16.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4572  -16.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1040  -17.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1040  -18.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2098  -21.5665    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
  2 12  1  0
 13 14  1  0
 12 13  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
 15 17  1  0
 15 18  1  0
 14 19  1  0
 14 20  1  0
 11 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2326211

   (4E)-5-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]nonan-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: 296.26

Molecular Weight (Monoisotopic): 296.2523

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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