3-(Biphenyl-3-yl)-6-(thien-3-yl)imidazo[1,2-a]pyridine

ID: ALA2393020

PubChem CID: 71699304

Max Phase: Preclinical

Molecular Formula: C23H16N2S

Molecular Weight: 352.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(-c2cccc(-c3cnc4ccc(-c5ccsc5)cn34)c2)cc1

Standard InChI:  InChI=1S/C23H16N2S/c1-2-5-17(6-3-1)18-7-4-8-19(13-18)22-14-24-23-10-9-20(15-25(22)23)21-11-12-26-16-21/h1-16H

Standard InChI Key:  CQTLRPKYPWEYCL-UHFFFAOYSA-N

Molfile:  

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   22.7369  -24.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6790  -23.1982    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:

   

   ALA2393020

   3-(3-Phenylphenyl)-6-(3-thienyl)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: 352.46

Molecular Weight (Monoisotopic): 352.1034

AlogP: 6.40

#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: 5.91

CX LogP: 5.40

CX LogD: 5.39

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.37

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