(2-(4-(6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]selenophene-3-carbonyl)phenoxy)ethyl)trimethylammonium chloride

ID: ALA3343812

PubChem CID: 118717353

Max Phase: Preclinical

Molecular Formula: C26H26ClNO4Se

Molecular Weight: 495.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[N+](C)(C)CCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)[se]c3cc(O)ccc23)cc1.[Cl-]

Standard InChI:  InChI=1S/C26H25NO4Se.ClH/c1-27(2,3)14-15-31-21-11-6-17(7-12-21)25(30)24-22-13-10-20(29)16-23(22)32-26(24)18-4-8-19(28)9-5-18;/h4-13,16H,14-15H2,1-3H3,(H-,28,29,30);1H

Standard InChI Key:  SGEDGWCEZPEKQS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
    9.5315   -3.2764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9607   -5.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596   -6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676   -7.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658   -5.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3745   -5.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747   -6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1577   -6.9839    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
    6.6414   -6.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573   -5.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4553   -6.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8636   -7.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6800   -7.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0892   -6.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6760   -5.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8609   -5.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -7.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4095   -4.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2088   -4.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625   -4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195   -3.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5733   -2.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731   -3.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220   -3.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699   -4.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -2.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262   -2.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784   -2.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -2.1836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9064   -6.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315   -1.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -2.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -2.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  7  2  0
  6  5  2  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  9 11  1  0
  3 17  1  0
 10 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 14 30  1  0
 29 31  1  0
 29 32  1  0
 29 33  1  0
M  CHG  2   1  -1  29   1
M  END

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: 495.46

Molecular Weight (Monoisotopic): 496.1022

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#RO5 Violations (Lipinski): ┄

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References

1. Arsenyan P, Paegle E, Domracheva I, Gulbe A, Kanepe-Lapsa I, Shestakova I..  (2014)  Selenium analogues of raloxifene as promising antiproliferative agents in treatment of breast cancer.,  87  [PMID:25282270] [10.1016/j.ejmech.2014.09.088]

Source

Source(1):

• Scientific Literature