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

ID: ALA2393038

PubChem CID: 71699621

Max Phase: Preclinical

Molecular Formula: C23H15FN2O

Molecular Weight: 354.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(-c2nc3ccccn3c2-c2cccc(-c3ccoc3)c2)cc1

Standard InChI:  InChI=1S/C23H15FN2O/c24-20-9-7-16(8-10-20)22-23(26-12-2-1-6-21(26)25-22)18-5-3-4-17(14-18)19-11-13-27-15-19/h1-15H

Standard InChI Key:  IJPSEWYDPPOLOP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.8523  -21.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678  -22.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660  -20.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821  -20.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824  -21.6720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735  -21.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5622  -21.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0731  -20.5830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284  -22.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0291  -24.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6181  -20.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945  -20.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8614  -21.2536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5391  -24.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3590  -24.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261  -23.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095  -23.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 17  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2393038

   2-(4-Fluorophenyl)-3-[3-(3-furyl)phenyl]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: 354.38

Molecular Weight (Monoisotopic): 354.1168

AlogP: 6.07

#Rotatable Bonds: 3

Polar Surface Area: 30.44

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.04

CX LogP: 5.29

CX LogD: 5.29

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.39

Np Likeness Score: -1.28

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