1-(2-(4-(6-Hydroxy-2-(4-hydrxyphenyl)benzo[b]selenophene-3-carbonyl)phenoxy)ethyl)piperidine hydrochloride

ID: ALA3343809

PubChem CID: 118717347

Max Phase: Preclinical

Molecular Formula: C28H28ClNO4Se

Molecular Weight: 520.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)[se]c2cc(O)ccc12

Standard InChI:  InChI=1S/C28H27NO4Se.ClH/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;/h4-13,18,30-31H,1-3,14-17H2;1H

Standard InChI Key:  ZKVGMZRKHALQFG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
   14.2972   -1.0638    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4346   -3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4335   -4.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1415   -5.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1397   -3.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8484   -3.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8486   -4.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6316   -5.0565    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   11.1153   -4.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6312   -3.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9293   -4.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3375   -5.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1539   -5.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5631   -4.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1499   -3.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3348   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7255   -5.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8835   -2.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6827   -2.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3365   -2.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5934   -1.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0472   -0.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9959   -1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5438   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6992   -0.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9001   -0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3523   -0.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5533   -0.2562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028    0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538   -0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985   -1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3803   -4.3881    0.0000 O   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
 29 30  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 14 35  1  0
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: 520.49

Molecular Weight (Monoisotopic): 521.1105

AlogP: ┄

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HBD: ┄

#RO5 Violations: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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CX LogD: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

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