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

ID: ALA2393039

PubChem CID: 71699622

Max Phase: Preclinical

Molecular Formula: C23H15FN2S

Molecular Weight: 370.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(-c2nc3ccccn3c2-c2cccc(-c3ccsc3)c2)cc1

Standard InChI:  InChI=1S/C23H15FN2S/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:  ICZWZSIAIFEXBH-UHFFFAOYSA-N

Molfile:  

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   13.0510  -24.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8624  -24.1400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2393039

   2-(4-Fluorophenyl)-3-[3-(3-thienyl)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: 370.45

Molecular Weight (Monoisotopic): 370.0940

AlogP: 6.54

#Rotatable Bonds: 3

Polar Surface Area: 17.30

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.04

CX LogP: 5.93

CX LogD: 5.93

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.35

Np Likeness Score: -2.12

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