(4-(1-(6,7,10-trioxaspiro[4.5]decan-8-yl)vinyl)naphthalen-1-yloxy)(tert-butyl)dimethylsilane

ID: ALA5190827

PubChem CID: 168280793

Max Phase: Preclinical

Molecular Formula: C25H34O4Si

Molecular Weight: 426.63

Names and Identifiers

Canonical SMILES:  C=C(c1ccc(O[Si](C)(C)C(C)(C)C)c2ccccc12)C1COC2(CCCC2)OO1

Standard InChI:  InChI=1S/C25H34O4Si/c1-18(23-17-26-25(29-27-23)15-9-10-16-25)19-13-14-22(21-12-8-7-11-20(19)21)28-30(5,6)24(2,3)4/h7-8,11-14,23H,1,9-10,15-17H2,2-6H3

Standard InChI Key:  VMFQGZJLNIOWGP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.0376   -5.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504   -6.5375    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
    3.8588   -5.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1408   -7.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364   -6.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274   -7.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1129   -6.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1087   -7.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8847   -7.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3684   -6.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8913   -6.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671   -4.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659   -5.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808   -4.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722   -4.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836   -5.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705   -5.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -6.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5730   -6.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2862   -6.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923   -5.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555   -6.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353   -6.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0017   -5.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7077   -5.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0050   -4.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   -6.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020   -6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1190   -5.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4126   -5.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  5  4  1  0
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 18 19  2  0
 19 20  1  0
 20 21  2  0
 18 22  1  0
 22  2  1  0
  2  5  1  0
  5 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  2  0
 25 27  1  0
 25 30  1  0
 27 28  1  0
 28  7  1  0
  7 29  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5190827

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 426.63

Molecular Weight (Monoisotopic): 426.2226

AlogP: ┄

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HBA: ┄

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#RO5 Violations: ┄

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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. Karnatak M, Hassam M, Vanangamudi M, Sharma S, Kumar Yadav D, Singh C, Puri SK, Rawat V, Prakash Verma V..  (2021)  Novel naphthyl based 1,2,4-trioxanes: Synthesis and in vivo efficacy in the Plasmodium yoelii nigeriensis in Swiss mice.,  51  [PMID:34547418] [10.1016/j.bmcl.2021.128372]

Source

Source(1):

• Scientific Literature