ethyl 6-bromo-4-(phenylselanyl)quinoline-2-carboxylate

ID: ALA4641969

PubChem CID: 156016912

Max Phase: Preclinical

Molecular Formula: C18H14BrNO2Se

Molecular Weight: 435.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cc([Se]c2ccccc2)c2cc(Br)ccc2n1

Standard InChI:  InChI=1S/C18H14BrNO2Se/c1-2-22-18(21)16-11-17(23-13-6-4-3-5-7-13)14-10-12(19)8-9-15(14)20-16/h3-11H,2H2,1H3

Standard InChI Key:  XFVYLMIKCJFOGC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   14.5677   -2.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5666   -3.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2746   -3.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2728   -2.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9814   -2.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9822   -3.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6907   -3.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3990   -3.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3943   -2.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6851   -2.1656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6924   -4.6191    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   17.4010   -5.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3993   -5.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1071   -6.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8149   -5.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8106   -5.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1023   -4.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0995   -2.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8096   -2.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0945   -1.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5149   -2.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2250   -2.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8585   -3.8071    0.0000 Br  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
 10  5  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  9 18  1  0
 18 19  1  0
 18 20  2  0
 19 21  1  0
 21 22  1  0
  2 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4641969

   ---

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: 435.18

Molecular Weight (Monoisotopic): 434.9373

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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