4-(6-methoxy-4-(4-methoxyphenylselanyl)quinolin-2-yl)phenol

ID: ALA4640351

PubChem CID: 156015349

Max Phase: Preclinical

Molecular Formula: C23H19NO3Se

Molecular Weight: 436.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc([Se]c2cc(-c3ccc(O)cc3)nc3ccc(OC)cc23)cc1

Standard InChI:  InChI=1S/C23H19NO3Se/c1-26-17-7-10-19(11-8-17)28-23-14-22(15-3-5-16(25)6-4-15)24-21-12-9-18(27-2)13-20(21)23/h3-14,25H,1-2H3

Standard InChI Key:  GIPLTXNJPCQLQA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   27.8244   -2.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8232   -3.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5354   -4.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5336   -2.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2463   -2.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2471   -3.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9598   -4.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6722   -3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6674   -2.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9542   -2.5082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9615   -4.9741    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   30.6741   -5.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6725   -6.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3843   -6.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0963   -6.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0920   -5.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3796   -4.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3768   -2.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8054   -6.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5158   -6.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1152   -4.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4037   -3.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0884   -2.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7931   -2.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7886   -1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0734   -1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3675   -1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4974   -1.2582    0.0000 O   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
 15 19  1  0
 19 20  1  0
  2 21  1  0
 21 22  1  0
 18 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 18  1  0
 25 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4640351

   ---

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: 436.37

Molecular Weight (Monoisotopic): 437.0530

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