1-(1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-en-2-yl)-1,2,3,4-tetrahydronaphthalen-1-ol

ID: ALA2326215

PubChem CID: 54756217

Max Phase: Preclinical

Molecular Formula: C21H31BO3

Molecular Weight: 342.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC/C(=C\B1OC(C)(C)C(C)(C)O1)C1(O)CCCc2ccccc21

Standard InChI:  InChI=1S/C21H31BO3/c1-6-10-17(15-22-24-19(2,3)20(4,5)25-22)21(23)14-9-12-16-11-7-8-13-18(16)21/h7-8,11,13,15,23H,6,9-10,12,14H2,1-5H3/b17-15+

Standard InChI Key:  QZNUWMNVKRHXOY-BMRADRMJSA-N

Molfile:  

     RDKit          2D

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    3.1559  -13.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548  -13.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8628  -14.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610  -12.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696  -13.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704  -13.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2789  -14.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9872  -13.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9825  -13.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734  -12.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690  -11.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762  -12.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746  -11.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592  -11.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548  -10.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450  -10.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702  -10.6847    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278  -10.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3710   -9.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5527   -9.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065  -10.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5470   -8.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412   -9.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7728   -8.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1855   -9.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
 10 11  1  0
 10 12  1  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  0
 18 19  1  0
 17 18  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
 20 22  1  0
 20 23  1  0
 19 24  1  0
 19 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2326215

   1-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-1-en-2-yl]-3,4-dihydro-2H-naphthalen-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: 342.29

Molecular Weight (Monoisotopic): 342.2366

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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