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Compounds
ALA2393021

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

ID: ALA2393021

PubChem CID: 71699384

Max Phase: Preclinical

Molecular Formula: C27H24N2S

Molecular Weight: 408.57

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)(C)c1nc2ccc(-c3ccsc3)cn2c1-c1cccc(-c2ccccc2)c1

Standard InChI: InChI=1S/C27H24N2S/c1-27(2,3)26-25(21-11-7-10-20(16-21)19-8-5-4-6-9-19)29-17-22(12-13-24(29)28-26)23-14-15-30-18-23/h4-18H,1-3H3

Standard InChI Key: LNUIYSJUTYSLPH-UHFFFAOYSA-N

Molfile:

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   27.0259  -20.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0261  -21.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   28.2928  -21.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8087  -20.5513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0614  -22.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9057  -22.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.1668  -24.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9659  -24.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5114  -24.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2521  -23.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4535  -23.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1100  -21.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5189  -21.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5184  -20.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9265  -21.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

Parent:

ALA2393021
2-Tert-butyl-3-(3-phenylphenyl)-6-(3-thienyl)imidazo[1,2-a]pyridine

Associated Targets(Human)

Huh-5-2 (386 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hepatitis C virus (23859 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 408.57	Molecular Weight (Monoisotopic): 408.1660	AlogP: 7.69	#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: 5.58	CX LogP: 7.33	CX LogD: 7.33
Aromatic Rings: 5	Heavy Atoms: 30	QED Weighted: 0.30	Np Likeness Score: -1.39

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

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