1-[dibromo(butyl)-{4}-tellanyl]-2-(methoxymethyl)benzene

ID: ALA1684170

PubChem CID: 52939717

Max Phase: Preclinical

Molecular Formula: C12H18Br2OTe

Molecular Weight: 465.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC[Te](Br)(Br)c1ccccc1COC

Standard InChI:  InChI=1S/C12H18Br2OTe/c1-3-4-9-16(13,14)12-8-6-5-7-11(12)10-15-2/h5-8H,3-4,9-10H2,1-2H3

Standard InChI Key:  CTPVGIIWRSNPGN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -4.1098   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961   -5.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -4.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825   -3.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979   -3.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696   -3.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645   -5.0382    0.0000 Te  0  0  0  0  0  4  0  0  0  0  0  0
   -2.3833   -5.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583   -5.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542   -4.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605   -3.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366   -5.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -4.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923   -5.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5437   -3.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
  4  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  1  0
  2  3  1  0
  8 11  1  0
  5  6  2  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 13 14  1  0
  5  7  1  0
 14 15  1  0
  7 12  1  0
 12 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1684170

   1-[Dibromo(butyl)-lambda4-tellanyl]-2-(methoxymethyl)benzene

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: 465.68

Molecular Weight (Monoisotopic): 465.8787

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CX Acidic pKa: ┄

CX Basic pKa: ┄

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References

1. Piovan L, Alves MF, Juliano L, Brömme D, Cunha RL, Andrade LH..  (2011)  Structure-activity relationships of hypervalent organochalcogenanes as inhibitors of cysteine cathepsins V and S.,  19  (6): [PMID:21345684] [10.1016/j.bmc.2011.01.054]

2. Piovan L, Milani P, Silva MS, Moraes PG, Demasi M, Andrade LH..  (2014)  20S proteasome as novel biological target for organochalcogenanes.,  73  [PMID:24463395] [10.1016/j.ejmech.2013.12.011]

Source

Source(1):

• Scientific Literature