ethyl 6-methoxy-4-(4-methoxyphenylselanyl)quinoline-2-carboxylate

ID: ALA4644482

PubChem CID: 156017728

Max Phase: Preclinical

Molecular Formula: C20H19NO4Se

Molecular Weight: 416.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cc([Se]c2ccc(OC)cc2)c2cc(OC)ccc2n1

Standard InChI:  InChI=1S/C20H19NO4Se/c1-4-25-20(22)18-12-19(26-15-8-5-13(23-2)6-9-15)16-11-14(24-3)7-10-17(16)21-18/h5-12H,4H2,1-3H3

Standard InChI Key:  CUGLZGYJBPDSIR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    8.3695   -7.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3683   -8.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0831   -8.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   -6.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7967   -7.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7975   -8.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5128   -8.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2278   -8.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2230   -7.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5071   -6.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6535   -8.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9393   -8.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9349   -6.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6519   -7.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9300   -5.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3639   -6.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0809   -7.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5145   -9.2467    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   11.2299   -9.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2281  -10.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9426  -10.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6573  -10.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6528   -9.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9379   -9.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3732  -10.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3760  -11.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
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  2 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 13 15  2  0
 14 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4644482

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 416.34

Molecular Weight (Monoisotopic): 417.0479

AlogP: ┄

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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. Costa CA, Lopes RM, Ferraz LS, Esteves GNN, Di Iorio JF, Souza AA, de Oliveira IM, Manarin F, Judice WAS, Stefani HA, Rodrigues T..  (2020)  Cytotoxicity of 4-substituted quinoline derivatives: Anticancer and antileishmanial potential.,  28  (11): [PMID:32336669] [10.1016/j.bmc.2020.115511]

Source

Source(1):

• Scientific Literature