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

ID: ALA1684176

PubChem CID: 49817548

Max Phase: Preclinical

Molecular Formula: C12H18Br2OSe

Molecular Weight: 417.04

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H18Br2OSe/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:  GZXBLQWFETYBLW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.5640   -5.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5651   -6.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8503   -6.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339   -6.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   -5.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521   -5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -5.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -6.9715    0.0000 Se  0  0  0  0  0  4  0  0  0  0  0  0
   -1.8375   -7.6833    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -7.6833    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -6.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -5.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   -6.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -6.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381   -6.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -5.3206    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:

   

   ALA1684176

   1-[Dibromo(butyl)-lambda4-selanyl]-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: 417.04

Molecular Weight (Monoisotopic): 415.8890

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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]

Source

Source(1):

• Scientific Literature