2-(5,5-Dimetyl-5H-dibenzosilol-2-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol

ID: ALA3586248

PubChem CID: 122180197

Max Phase: Preclinical

Molecular Formula: C17H14F6OSi

Molecular Weight: 376.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[Si]1(C)c2ccccc2-c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21

Standard InChI:  InChI=1S/C17H14F6OSi/c1-25(2)13-6-4-3-5-11(13)12-9-10(7-8-14(12)25)15(24,16(18,19)20)17(21,22)23/h3-9,24H,1-2H3

Standard InChI Key:  CVUBXWXNPCMXIH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.4915   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3190    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
    2.4732    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -1.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529   -1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1796    1.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6944    2.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9503    0.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1948    2.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8762    2.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0522    3.2610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055    3.6219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    2.0814    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361    3.1956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4229    3.1743    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  1  6  1  0
  5  7  1  0
  6  5  2  0
  6  9  1  0
  8  9  1  0
  7 10  2  0
  8  7  1  0
  8 13  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  9 14  1  0
  9 15  1  0
  3 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 17 20  1  0
 17 21  1  0
 17 22  1  0
 19 23  1  0
 19 24  1  0
 19 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3586248

   ---

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: 376.37

Molecular Weight (Monoisotopic): 376.0718

AlogP: ┄

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References

1. Toyama H, Nakamura M, Hashimoto Y, Fujii S..  (2015)  Design and synthesis of novel ROR inverse agonists with a dibenzosilole scaffold as a hydrophobic core structure.,  23  (13): [PMID:26014484] [10.1016/j.bmc.2015.05.004]

Source

Source(1):

• Scientific Literature