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

ID: ALA4645980

PubChem CID: 156019220

Max Phase: Preclinical

Molecular Formula: C19H16ClNO2Se

Molecular Weight: 404.76

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H16ClNO2Se/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:  NOEPEYZAGNZWNR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   27.2177  -12.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2165  -13.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9246  -14.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9228  -12.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6314  -12.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6321  -13.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3407  -14.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0489  -13.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0442  -12.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3351  -12.3682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3424  -14.8217    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   30.0509  -15.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7494  -12.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5085  -14.0096    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   31.4596  -12.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1648  -12.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8750  -12.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7444  -11.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0526  -16.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3453  -16.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3466  -17.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0557  -17.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7649  -17.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7601  -16.4454    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:

   

   ALA4645980

   ---

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: 404.76

Molecular Weight (Monoisotopic): 405.0035

AlogP: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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CX LogD: ┄

Aromatic Rings: ┄

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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