6-methoxy-4-(phenylselanyl)-2-(thiophen-2-yl)quinoline

ID: ALA4638059

PubChem CID: 156011390

Max Phase: Preclinical

Molecular Formula: C20H15NOSSe

Molecular Weight: 396.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2nc(-c3cccs3)cc([Se]c3ccccc3)c2c1

Standard InChI:  InChI=1S/C20H15NOSSe/c1-22-14-9-10-17-16(12-14)20(24-15-6-3-2-4-7-15)13-18(21-17)19-8-5-11-23-19/h2-13H,1H3

Standard InChI Key:  CGVUWPZMECMUOG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   28.9181  -23.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9169  -24.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6250  -24.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6232  -22.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3318  -23.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3326  -24.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0411  -24.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7494  -24.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7446  -23.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0355  -22.9586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0428  -25.4121    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   31.7513  -25.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7497  -26.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4574  -27.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1653  -26.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1609  -25.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4526  -25.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4498  -22.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2089  -24.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5015  -24.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1975  -23.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7406  -22.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3277  -21.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5295  -22.1335    0.0000 S   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
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4638059

   ---

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: 396.37

Molecular Weight (Monoisotopic): 397.0040

AlogP: ┄

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#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