ethyl 6-chloro-4-(6-methoxynaphthalen-2-ylselanyl)quinoline-2-carboxylate

ID: ALA4647078

PubChem CID: 156021366

Max Phase: Preclinical

Molecular Formula: C23H18ClNO3Se

Molecular Weight: 470.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cc([Se]c2ccc3cc(OC)ccc3c2)c2cc(Cl)ccc2n1

Standard InChI:  InChI=1S/C23H18ClNO3Se/c1-3-28-23(26)21-13-22(19-12-16(24)6-9-20(19)25-21)29-18-8-5-14-10-17(27-2)7-4-15(14)11-18/h4-13H,3H2,1-2H3

Standard InChI Key:  KQXYYSBARVPWIG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   27.2825  -13.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9906  -13.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9888  -11.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6974  -12.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6982  -13.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4067  -13.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1150  -13.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1102  -12.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4011  -11.8110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4084  -14.2645    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   30.1170  -14.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1153  -15.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8230  -15.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8183  -14.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8155  -11.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5256  -12.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8105  -10.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2308  -11.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9410  -12.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5266  -14.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5294  -15.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2377  -15.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9436  -15.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9367  -14.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2279  -14.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5745  -13.4524    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   33.6539  -15.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3590  -15.4628    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
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  9 10  2  0
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  7 11  1  0
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 12 13  2  0
 13 14  1  0
 14 22  2  0
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 15 12  1  0
  9 16  1  0
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 16 18  2  0
 17 19  1  0
 19 20  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  2 27  1  0
 24 28  1  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4647078

   ---

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: 470.81

Molecular Weight (Monoisotopic): 471.0140

AlogP: ┄

#Rotatable Bonds: ┄

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HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

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