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

ID: ALA4642799

PubChem CID: 156016152

Max Phase: Preclinical

Molecular Formula: C20H19NO3Se

Molecular Weight: 400.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cc([Se]Cc2ccccc2)c2cc(OC)ccc2n1

Standard InChI:  InChI=1S/C20H19NO3Se/c1-3-24-20(22)18-12-19(25-13-14-7-5-4-6-8-14)16-11-15(23-2)9-10-17(16)21-18/h4-12H,3,13H2,1-2H3

Standard InChI Key:  IVWKITJYTRIMPS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.4737  -22.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726  -23.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806  -23.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788  -21.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874  -22.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882  -23.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967  -23.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050  -23.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003  -22.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5912  -21.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984  -24.3844    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
    7.0055  -21.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7157  -22.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0005  -21.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209  -21.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1310  -22.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645  -23.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571  -23.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3070  -24.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3087  -25.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6013  -26.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6027  -26.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118  -27.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0210  -26.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0161  -26.0081    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
 10  5  1  0
  7 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 11 19  1  0
 19 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
M  END

Alternative Forms

1. Parent:

   

   ALA4642799

   ---

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: 400.34

Molecular Weight (Monoisotopic): 401.0530

AlogP: ┄

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#RO5 Violations (Lipinski): ┄

CX Acidic 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