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Chemical structure of THR-β agonist 5

GC70983

THR-β agonist 5

Also known as 2-[3,5-dimethyl-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione

THR-β agonist 5 (compound 54) is a potent THR-β agonist, with an EC50 of ＜50 nM

ChemicalCAS2542029-74-1MW389.45FormulaC22H23N5O2
CAS number
2542029-74-1
Molecular weight
389.45
Formula
C22H23N5O2
Solubility
DMSO ： ≥ 100 mg/mL (256·77 mM)
InChIKey
CWCCBORCBHQGNG-UHFFFAOYSA-N
Catalogue number
GC70983
Brand
GLPBIO
Computed properties PubChem CID 155268510 · XLogP 3.8 · TPSA 90.5 Ų · H-bond donors 2
XLogP
3.8
TPSA
90.5 Ų
H-bond donors
2
H-bond acceptors
4
Rotatable bonds
4
Heavy atoms
29

SMILES CC1=CC(=CC(=C1CC2=NC3=C(C=C2)NC=C3C(C)C)C)N4C(=O)NC(=O)C=N4

Computed descriptors from PubChem (CID 155268510), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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