6-fluoro-3-(2-methoxyphenylselanyl)-2-phenylimidazo[1,2-a]pyridine

ID: ALA4514249

PubChem CID: 155539305

Max Phase: Preclinical

Molecular Formula: C20H15FN2OSe

Molecular Weight: 397.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1[Se]c1c(-c2ccccc2)nc2ccc(F)cn12

Standard InChI:  InChI=1S/C20H15FN2OSe/c1-24-16-9-5-6-10-17(16)25-20-19(14-7-3-2-4-8-14)22-18-12-11-15(21)13-23(18)20/h2-13H,1H3

Standard InChI Key:  NVWOJAYVNVNWCW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   27.7291   -2.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7279   -3.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4428   -4.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4409   -2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1563   -2.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1612   -3.8063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9487   -4.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4307   -3.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9409   -2.7199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2537   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6699   -4.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4941   -4.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032   -3.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4821   -2.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6592   -2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0131   -4.2228    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.2083   -4.8402    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   29.6597   -5.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8534   -5.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3051   -5.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5645   -6.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3772   -6.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9219   -6.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7306   -6.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9935   -7.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  4  1  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  2  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  8 10  1  0
  2 16  1  0
  7 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514249

   ---

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: 397.31

Molecular Weight (Monoisotopic): 398.0334

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. Chitti S, Singireddi S, Santosh Kumar Reddy P, Trivedi P, Bobde Y, Kumar C, Rangan K, Ghosh B, Sekhar KVGC..  (2019)  Design, synthesis and biological evaluation of 2-(3,4-dimethoxyphenyl)-6 (1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyridine analogues as antiproliferative agents.,  29  (18): [PMID:31420269] [10.1016/j.bmcl.2019.08.013]

Source

Source(1):

• Scientific Literature