(2S,3S)-2-(benzo[d][1,3]dioxol-5-yl)-3-((4S,5S)-5-((tert-butyldimethylsilyloxy)methyl)-2,2-dimethyl-1,3-dioxolan-4-yl)-3-(methoxymethoxy)propan-1-ol

ID: ALA1089702

PubChem CID: 46884362

Max Phase: Preclinical

Molecular Formula: C24H40O8Si

Molecular Weight: 484.66

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](CO)c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C24H40O8Si/c1-23(2,3)33(7,8)30-13-20-22(32-24(4,5)31-20)21(29-14-26-6)17(12-25)16-9-10-18-19(11-16)28-15-27-18/h9-11,17,20-22,25H,12-15H2,1-8H3/t17-,20+,21+,22-/m1/s1

Standard InChI Key:  VXYYZKNKWJGEOJ-KDXIVRHGSA-N

Molfile:  

     RDKit          2D

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    5.7537   -0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508    0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0354    0.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3224   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237    0.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    0.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474   -0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337   -0.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4637    0.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1797    0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829   -0.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4606    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7446    1.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1705    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9958    1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2468    2.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5766    3.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9115    2.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026    1.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2276    1.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6458    1.7784    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
   10.4708    1.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0500    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9250    2.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2917    1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4690    0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4766    2.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9875    3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1583    3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667    2.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7917    2.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    2.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255    3.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224    3.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  1  0
 16 17  1  0
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  9  5  1  0
 16 20  1  0
  4  6  1  0
 20 21  1  0
 10  3  1  6
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  5  6  2  0
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  1  2  2  0
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  5  1  1  0
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 10 13  1  0
 23 28  1  0
 13 15  1  0
 18 29  1  0
  2  3  1  0
 18 30  1  0
 13 14  1  6
 15 31  1  1
 15 16  1  0
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  3  4  2  0
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  6  7  1  0
 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1089702

   (2S,3S)-2-(1,3-benzodioxol-5-yl)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propan-1-ol

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: 484.66

Molecular Weight (Monoisotopic): 484.2492

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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