ethyl 4-(4-fluorophenylselanyl)-6-methoxyquinoline-2-carboxylate

ID: ALA4639816

PubChem CID: 156015650

Max Phase: Preclinical

Molecular Formula: C19H16FNO3Se

Molecular Weight: 404.30

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H16FNO3Se/c1-3-24-19(22)17-11-18(25-14-7-4-12(20)5-8-14)15-10-13(23-2)6-9-16(15)21-17/h4-11H,3H2,1-2H3

Standard InChI Key:  ZPBQJWBUGZVWOG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.2591  -12.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579  -13.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660  -13.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642  -12.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728  -12.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736  -13.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3821  -13.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0904  -13.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856  -12.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3765  -12.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3838  -14.7680    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
    6.0924  -15.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907  -15.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7984  -16.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5063  -15.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5020  -15.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7937  -14.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7909  -12.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010  -12.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7859  -11.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2062  -12.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9164  -12.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499  -13.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425  -13.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154  -16.3931    0.0000 F   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
 23 24  1  0
 15 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4639816

   ---

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: 404.30

Molecular Weight (Monoisotopic): 405.0279

AlogP: ┄

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#RO5 Violations (Lipinski): ┄

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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