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

ID: ALA4644933

PubChem CID: 156017870

Max Phase: Preclinical

Molecular Formula: C24H21NO4Se

Molecular Weight: 466.40

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H21NO4Se/c1-4-29-24(26)22-14-23(20-13-18(28-3)8-10-21(20)25-22)30-19-9-6-15-11-17(27-2)7-5-16(15)12-19/h5-14H,4H2,1-3H3

Standard InChI Key:  GFJMUFCHFAWPAY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   38.9720  -12.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9709  -12.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6789  -13.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6771  -11.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3857  -12.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3865  -12.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0950  -13.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8033  -12.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7986  -12.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0894  -11.6872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.0967  -14.1407    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   41.8053  -14.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8036  -15.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5114  -15.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5066  -14.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5038  -11.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2139  -12.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.4988  -10.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.9192  -11.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6293  -12.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2149  -14.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2178  -15.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9260  -15.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6319  -15.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6250  -14.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9162  -14.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2628  -13.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.5554  -12.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3422  -15.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.0473  -15.3389    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 22  2  0
 21 15  2  0
 15 12  1  0
  9 16  1  0
 16 17  1  0
 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
 27 28  1  0
 24 29  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4644933

   ---

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: 466.40

Molecular Weight (Monoisotopic): 467.0636

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

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