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

ID: ALA3586247

PubChem CID: 122180196

Max Phase: Preclinical

Molecular Formula: C23H26F6OSi

Molecular Weight: 460.53

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H26F6OSi/c1-3-5-13-31(14-6-4-2)19-10-8-7-9-17(19)18-15-16(11-12-20(18)31)21(30,22(24,25)26)23(27,28)29/h7-12,15,30H,3-6,13-14H2,1-2H3

Standard InChI Key:  DGSPZRYLCXIOOA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -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
    1.2999   -2.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002   -2.0283    0.0000 C   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
    2.7670   -5.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -3.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011   -4.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020   -5.4794    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
   -5.5959   -0.5923    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
 14 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
  3 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 23 26  1  0
 23 27  1  0
 23 28  1  0
 25 29  1  0
 25 30  1  0
 25 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3586247

   ---

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: 460.53

Molecular Weight (Monoisotopic): 460.1657

AlogP: ┄

#Rotatable Bonds: ┄

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HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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CX LogD: ┄

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QED Weighted: ┄

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