(4-(1-(1,2,5-trioxaspiro[5.5]undecan-3-yl)vinyl)naphthalen-1-yloxy)(tert-butyl)dimethylsilane

ID: ALA5188497

PubChem CID: 168281122

Max Phase: Preclinical

Molecular Formula: C26H36O4Si

Molecular Weight: 440.66

Names and Identifiers

Canonical SMILES:  C=C(c1ccc(O[Si](C)(C)C(C)(C)C)c2ccccc12)C1COC2(CCCCC2)OO1

Standard InChI:  InChI=1S/C26H36O4Si/c1-19(24-18-27-26(30-28-24)16-10-7-11-17-26)20-14-15-23(22-13-9-8-12-21(20)22)29-31(5,6)25(2,3)4/h8-9,12-15,24H,1,7,10-11,16-18H2,2-6H3

Standard InChI Key:  IBQNARCKUFARHH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   13.8180   -6.5994    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
   14.2264   -5.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4764   -6.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4723   -7.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1740   -7.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5335   -5.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9484   -4.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6599   -5.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5231   -7.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4029   -6.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3693   -5.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0753   -5.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3726   -4.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0676   -6.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7696   -7.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4866   -5.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7802   -5.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 30  1  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5188497

   ---

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: 440.66

Molecular Weight (Monoisotopic): 440.2383

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

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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