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

ID: ALA4641397

PubChem CID: 139178030

Max Phase: Preclinical

Molecular Formula: C19H17NO3Se

Molecular Weight: 386.31

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H17NO3Se/c1-3-23-19(21)17-12-18(24-14-7-5-4-6-8-14)15-11-13(22-2)9-10-16(15)20-17/h4-12H,3H2,1-2H3

Standard InChI Key:  FSWGHIGZRNYKBG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.0403   -2.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392   -3.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472   -3.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455   -2.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541   -2.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4548   -3.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634   -3.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716   -3.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -2.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578   -2.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1651   -4.4541    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
    5.8736   -4.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720   -5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797   -6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875   -5.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832   -4.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749   -4.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5721   -1.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2823   -2.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671   -1.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875   -1.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6977   -2.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312   -3.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238   -3.2328    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
 18 19  1  0
 18 20  2  0
 19 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4641397

   ---

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: 386.31

Molecular Weight (Monoisotopic): 387.0374

AlogP: ┄

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CX Acidic pKa: ┄

CX Basic pKa: ┄

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CX LogD: ┄

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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