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Chemical structure of AHR antagonist 5

GC64275

AHR antagonist 5

Also known as (3R)-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine;trihydrochloride

AHR antagonist 5, a potent and orally active aryl hydrocarbon receptor (AHR) antagonist extracted from patent WO2018195397, example 39, has an IC50 of ＜ 0·5 ?Μ· AHR antagonist 5 significantly inhibits tumor growth combined with checkpoint inhibitor anti-PD-1

ChemicalCAS2247953-39-3MW550.89FormulaC25H27Cl3FN7
CAS number
2247953-39-3
Molecular weight
550.89
Formula
C25H27Cl3FN7
InChIKey
SRGGKFXUJGRKIJ-NMRXSTGRSA-N
Catalogue number
GC64275
Brand
GLPBIO
Computed properties PubChem CID 146047150 · TPSA 83.8 Ų · H-bond donors 5 · H-bond acceptors 6
TPSA
83.8 Ų
H-bond donors
5
H-bond acceptors
6
Rotatable bonds
4
Heavy atoms
36

SMILES CC(C)C1=C2N=C(N=C(N2N=C1)N[C@@H]3CCC4=C(C3)C5=CC=CC=C5N4)C6=CC(=CN=C6)F.Cl.Cl.Cl

Computed descriptors from PubChem (CID 146047150), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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