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

ID: ALA4648288

PubChem CID: 156020862

Max Phase: Preclinical

Molecular Formula: C19H16BrNO2Se

Molecular Weight: 449.21

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H16BrNO2Se/c1-2-23-19(22)17-11-18(24-12-13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)21-17/h3-11H,2,12H2,1H3

Standard InChI Key:  YQXYCHXTBQKKRE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.2178  -12.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167  -13.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247  -13.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229  -11.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316  -12.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323  -13.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3408  -13.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0491  -13.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444  -12.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353  -11.8894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425  -14.3429    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
    6.0511  -14.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496  -11.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086  -13.5308    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.4598  -12.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1650  -11.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8752  -12.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7446  -11.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528  -15.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455  -15.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468  -16.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559  -17.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7651  -16.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603  -15.9666    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
 11 12  1  0
  9 13  1  0
  2 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 13 18  2  0
 12 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
M  END

Alternative Forms

1. Parent:

   

   ALA4648288

   ---

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: 449.21

Molecular Weight (Monoisotopic): 448.9530

AlogP: ┄

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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