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5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine-3-sulfonamide

ID: ALA2205768

Chembl Id: CHEMBL2205768

PubChem CID: 44621449

Max Phase: Preclinical

Molecular Formula: C15H15F3N6O2S

Molecular Weight: 400.39

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)(NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1)C(F)(F)F

Standard InChI: InChI=1S/C15H15F3N6O2S/c1-14(2,15(16,17)18)23-27(25,26)11-5-10(7-20-8-11)9-3-4-24-12(6-9)21-13(19)22-24/h3-8,23H,1-2H3,(H2,19,22)

Standard InChI Key: QEHDGYWAXQTRQU-UHFFFAOYSA-N

PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)

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

PIK3CG Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform (16 Activities)

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

PIK3CA Tclin PI3-kinase p110-alpha subunit (12269 Activities)

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

PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)

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

PIK3CB Tchem PI3-kinase p110-beta subunit (4044 Activities)

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

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

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

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

Molecular Weight: 400.39	Molecular Weight (Monoisotopic): 400.0929	AlogP: 1.99	#Rotatable Bonds: 4
Polar Surface Area: 115.27	Molecular Species: NEUTRAL	HBA: 7	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 7.84	CX Basic pKa: 2.64	CX LogP: 1.93	CX LogD: 1.81
Aromatic Rings: 3	Heavy Atoms: 27	QED Weighted: 0.69	Np Likeness Score: -1.50

1. Sunose M, Bell K, Ellard K, Bergamini G, Neubauer G, Werner T, Ramsden N.. (2012) Discovery of 5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-(tert-butyl)pyridine-3-sulfonamide (CZC24758), as a potent, orally bioavailable and selective inhibitor of PI3K for the treatment of inflammatory disease., 22 (14): [PMID:22726925] [10.1016/j.bmcl.2012.05.090]

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