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

ID: ALA4633014

PubChem CID: 156010346

Max Phase: Preclinical

Molecular Formula: C19H17NO2Se

Molecular Weight: 370.31

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H17NO2Se/c1-3-22-19(21)17-12-18(23-14-7-5-4-6-8-14)15-11-13(2)9-10-16(15)20-17/h4-12H,3H2,1-2H3

Standard InChI Key:  NJUWYRGUOIUIOQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   15.3147  -23.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3136  -24.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0216  -24.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0198  -23.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7285  -23.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7292  -24.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4378  -24.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1460  -24.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1413  -23.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4322  -23.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4394  -25.5153    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   18.1480  -25.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1464  -26.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8541  -27.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5619  -26.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5576  -25.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8493  -25.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8465  -23.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6056  -24.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5567  -23.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8415  -22.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2619  -23.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9721  -23.4479    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
 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
  2 19  1  0
 18 20  1  0
 18 21  2  0
 20 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4633014

   ---

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: 370.31

Molecular Weight (Monoisotopic): 371.0425

AlogP: ┄

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HBA: ┄

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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