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

ID: ALA2205767

Chembl Id: CHEMBL2205767

PubChem CID: 44621448

Max Phase: Preclinical

Molecular Formula: C13H11F3N6O2S

Molecular Weight: 372.33

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1nc2cc(-c3cncc(S(=O)(=O)NCC(F)(F)F)c3)ccn2n1

Standard InChI:  InChI=1S/C13H11F3N6O2S/c14-13(15,16)7-19-25(23,24)10-3-9(5-18-6-10)8-1-2-22-11(4-8)20-12(17)21-22/h1-6,19H,7H2,(H2,17,21)

Standard InChI Key:  MZDYHMWDNMLKSG-UHFFFAOYSA-N

Associated Targets(Human)

PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PIK3CG Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform (16 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PIK3CA Tclin PI3-kinase p110-alpha subunit (12269 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PIK3CB Tchem PI3-kinase p110-beta subunit (4044 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 372.33Molecular Weight (Monoisotopic): 372.0616AlogP: 1.21#Rotatable Bonds: 4
Polar Surface Area: 115.27Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 7.86CX Basic pKa: 2.64CX LogP: 1.23CX LogD: 1.12
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.71Np Likeness Score: -1.93

References

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]

Source