2-(2,6-dichlorophenyl)-6-methoxy-4-(phenylselanyl)quinoline

ID: ALA4647121

PubChem CID: 156021839

Max Phase: Preclinical

Molecular Formula: C22H15Cl2NOSe

Molecular Weight: 459.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2nc(-c3c(Cl)cccc3Cl)cc([Se]c3ccccc3)c2c1

Standard InChI:  InChI=1S/C22H15Cl2NOSe/c1-26-14-10-11-19-16(12-14)21(27-15-6-3-2-4-7-15)13-20(25-19)22-17(23)8-5-9-18(22)24/h2-13H,1H3

Standard InChI Key:  WAHXCTZWNKMVJK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   16.6384  -24.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3465  -24.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3447  -23.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0533  -23.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0541  -24.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7626  -24.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4709  -24.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4661  -23.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7570  -23.1485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7643  -25.6020    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   19.4728  -26.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4712  -26.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1789  -27.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8868  -26.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8824  -25.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1741  -25.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1713  -23.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9304  -24.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2230  -24.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8788  -23.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5836  -23.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5790  -22.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8639  -21.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1621  -22.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8815  -24.3639    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.4500  -21.9258    0.0000 Cl  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
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 17 12  1  0
  9 18  1  0
  2 19  1  0
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 21 26  1  0
 25 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4647121

   ---

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: 459.23

Molecular Weight (Monoisotopic): 458.9696

AlogP: ┄

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#RO5 Violations: ┄

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic 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