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Chemical structure of AHR antagonist 2

GC39669

AHR antagonist 2

Also known as N-[(2S)-1-hydroxypropan-2-yl]-2-pyridin-3-yl-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide

AHR antagonist 2 is a potent aryl hydrocarbon receptor (AHR) antagonist, extracted from patent WO2019101641A1, compound example 1, with IC50s of 0·885 and 2·03 nM for human and mouse AhR

ChemicalCAS2338747-54-7MW418.37FormulaC20H17F3N4O3
CAS number
2338747-54-7
Molecular weight
418.37
Formula
C20H17F3N4O3
Solubility
DMSO： 250 mg/mL (597·56 mM)
InChIKey
CSSGBPKFVJOAIZ-LBPRGKRZSA-N
Catalogue number
GC39669
Brand
GLPBIO
Computed properties PubChem CID 138634553 · XLogP 3 · TPSA 97.2 Ų · H-bond donors 2
XLogP
3
TPSA
97.2 Ų
H-bond donors
2
H-bond acceptors
9
Rotatable bonds
6
Heavy atoms
30

SMILES C[C@@H](CO)NC(=O)C1=NC(=NC(=C1)C2=CC=C(C=C2)OC(F)(F)F)C3=CN=CC=C3

Computed descriptors from PubChem (CID 138634553), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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