3-(4'-Chlorobiphenyl-3-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridine

ID: ALA2393034

PubChem CID: 71699550

Max Phase: Preclinical

Molecular Formula: C25H16ClFN2

Molecular Weight: 398.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(-c2nc3ccccn3c2-c2cccc(-c3ccc(Cl)cc3)c2)cc1

Standard InChI:  InChI=1S/C25H16ClFN2/c26-21-11-7-17(8-12-21)19-4-3-5-20(16-19)25-24(18-9-13-22(27)14-10-18)28-23-6-1-2-15-29(23)25/h1-16H

Standard InChI Key:  VQZDJLODDLVEPG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.6459  -14.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545  -14.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548  -15.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378  -15.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215  -14.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374  -14.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901  -16.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4415  -17.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865  -16.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2409  -17.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8400  -17.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7822  -16.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354  -14.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437  -15.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601  -15.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0693  -14.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6560  -14.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410  -14.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8865  -14.8259    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402  -17.8766    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 14 16  1  0
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 27 22  1  0
  8 22  1  0
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 19 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2393034

   3-[3-(4-Chlorophenyl)phenyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 398.87

Molecular Weight (Monoisotopic): 398.0986

AlogP: 7.13

#Rotatable Bonds: 3

Polar Surface Area: 17.30

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.04

CX LogP: 6.75

CX LogD: 6.75

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.32

Np Likeness Score: -1.62

References

1. Enguehard-Gueiffier C, Musiu S, Henry N, Véron JB, Mavel S, Neyts J, Leyssen P, Paeshuyse J, Gueiffier A..  (2013)  3-Biphenylimidazo[1,2-a]pyridines or [1,2-b]pyridazines and analogues, novel Flaviviridae inhibitors.,  64  [PMID:23665801] [10.1016/j.ejmech.2013.03.054]

Source

Source(1):

• Scientific Literature