tert-butyl(4-(1-(3,3-dimethyl-1,2,4-trioxan-6-yl)vinyl)naphthalen-1-yloxy)dimethylsilane

ID: ALA5190539

PubChem CID: 168281572

Max Phase: Preclinical

Molecular Formula: C23H32O4Si

Molecular Weight: 400.59

Names and Identifiers

Canonical SMILES:  C=C(c1ccc(O[Si](C)(C)C(C)(C)C)c2ccccc12)C1COC(C)(C)OO1

Standard InChI:  InChI=1S/C23H32O4Si/c1-16(21-15-24-23(5,6)27-25-21)17-13-14-20(19-12-10-9-11-18(17)19)26-28(7,8)22(2,3)4/h9-14,21H,1,15H2,2-8H3

Standard InChI Key:  LZPPGSJQWBHEBO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   25.3788   -6.6975    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
   25.7891   -5.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0678   -7.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6614   -7.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2505   -7.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8848   -6.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0637   -6.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4743   -7.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0988   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0977   -5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5193   -4.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8072   -4.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5221   -5.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8055   -5.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8011   -6.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5114   -7.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2279   -6.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2341   -5.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0873   -7.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9570   -6.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9467   -5.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6562   -5.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9502   -4.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6483   -6.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3536   -7.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0741   -5.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3643   -5.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26  8  1  0
  8 27  1  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5190539

   ---

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: 400.59

Molecular Weight (Monoisotopic): 400.2070

AlogP: ┄

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#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

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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