(((4S,5S)-5-((1S,2S)-3-azido-2-(benzo[d][1,3]dioxol-5-yl)-1-(methoxymethoxy)propyl)-2,2-dimethyl-1,3-dioxolan-4-yl)methoxy)(tert-butyl)dimethylsilane

ID: ALA1089703

PubChem CID: 46884363

Max Phase: Preclinical

Molecular Formula: C24H39N3O7Si

Molecular Weight: 509.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCO[C@H]([C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)[C@H](CN=[N+]=[N-])c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C24H39N3O7Si/c1-23(2,3)35(7,8)32-13-20-22(34-24(4,5)33-20)21(31-14-28-6)17(12-26-27-25)16-9-10-18-19(11-16)30-15-29-18/h9-11,17,20-22H,12-15H2,1-8H3/t17-,20+,21+,22-/m1/s1

Standard InChI Key:  GFBWWCPTWVETOS-KDXIVRHGSA-N

Molfile:  

     RDKit          2D

 37 39  0  0  0  0  0  0  0  0999 V2000
   13.1289   -1.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8453   -1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8425   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1271    0.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4141   -1.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4153   -0.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6273   -0.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1391   -0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6253   -1.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5554    0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2714   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5523    0.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8363    1.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2622    1.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3385    2.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6682    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0032    2.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4943    0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3192    0.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7374    1.2618    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
   18.5624    1.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1417    1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0167    1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3833    1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5607    0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5683    2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0792    3.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2500    3.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4583    1.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8833    1.4917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8332    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1171    2.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1140    3.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2745   -1.2034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2667   -2.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2625   -2.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 18 14  1  0
  8  9  1  0
 15 19  1  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 20 21  1  0
 10  3  1  6
 21 22  1  0
  5  6  2  0
 21 23  1  0
 10 11  1  0
 21 24  1  0
  1  2  2  0
 22 25  1  0
 10 12  1  0
 22 26  1  0
 12 14  1  0
 22 27  1  0
  5  1  1  0
 17 28  1  0
 12 13  1  6
 17 29  1  0
 14 15  1  0
 14 30  1  1
  2  3  1  0
 15 31  1  6
 13 32  1  0
  3  4  2  0
 32 33  1  0
  6  7  1  0
 33 34  1  0
  7  8  1  0
 11 35  1  0
 15 16  1  0
 35 36  2  0
 16 17  1  0
 36 37  2  0
M  CHG  2  36   1  37  -1
M  END

Alternative Forms

1. Parent:

   

   ALA1089703

   [(4S,5S)-5-[(1S,2S)-3-azido-2-(1,3-benzodioxol-5-yl)-1-(methoxymethoxy)propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-tert-butyl-dimethylsilane

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: 509.68

Molecular Weight (Monoisotopic): 509.2557

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References

1. McNulty J, Nair JJ, Singh M, Crankshaw DJ, Holloway AC..  (2010)  Potent and selective inhibition of human cytochrome P450 3A4 by seco-pancratistatin structural analogs.,  20  (7): [PMID:20189386] [10.1016/j.bmcl.2010.01.157]

Source

Source(1):

• Scientific Literature