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

ID: ALA3586250

PubChem CID: 122180199

Max Phase: Preclinical

Molecular Formula: C20H20F6OSi

Molecular Weight: 418.45

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H20F6OSi/c1-3-4-11-28(2)16-8-6-5-7-14(16)15-12-13(9-10-17(15)28)18(27,19(21,22)23)20(24,25)26/h5-10,12,27H,3-4,11H2,1-2H3

Standard InChI Key:  ZCGWLRACIGAJIP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -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
    1.0534   -1.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999   -2.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6663    1.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1444    1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2557    3.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1870    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9159    2.6336    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4865    0.7748    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3261    1.5060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5433   -0.2294    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1715    0.3608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5278   -0.4043    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736   -3.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -4.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -5.2124    0.0000 C   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
 15 26  1  0
 26 27  1  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3586250

   ---

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: 418.45

Molecular Weight (Monoisotopic): 418.1188

AlogP: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

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Np Likeness Score: ┄

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