2-(4-Fluorophenyl)-3-(3'-methoxybiphenyl-3-yl)imidazo[1,2-a]pyridine

ID: ALA2393031

PubChem CID: 71699547

Max Phase: Preclinical

Molecular Formula: C26H19FN2O

Molecular Weight: 394.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2cccc(-c3c(-c4ccc(F)cc4)nc4ccccn34)c2)c1

Standard InChI:  InChI=1S/C26H19FN2O/c1-30-23-9-5-7-20(17-23)19-6-4-8-21(16-19)26-25(18-11-13-22(27)14-12-18)28-24-10-2-3-15-29(24)26/h2-17H,1H3

Standard InChI Key:  KWYIDFOZLCRTIO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    8.2305   -7.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2307   -7.8606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0137   -8.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4974   -7.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5361   -8.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9452   -7.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5320   -6.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7169   -6.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7624   -7.4464    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9990   -8.9406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7996   -9.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2393031

   2-(4-Fluorophenyl)-3-[3-(3-methoxyphenyl)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: 394.45

Molecular Weight (Monoisotopic): 394.1481

AlogP: 6.48

#Rotatable Bonds: 4

Polar Surface Area: 26.53

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: 5.99

CX LogD: 5.99

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.35

Np Likeness Score: -1.40

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