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Chemical structure of TSHR antagonist S37a

GC62519

TSHR antagonist S37a

Also known as (1S,2S,9R,10S,11R,12R,16R)-9,14-diphenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

TSHR antagonist S37a is a highly selective thyrotropin receptor (TSHR) antagonist, with potential for the treatment of Graves' orbitopathy

ChemicalCAS2143452-20-2MW460.57FormulaC25H20N2O3S2
CAS number
2143452-20-2
Molecular weight
460.57
Formula
C25H20N2O3S2
Solubility
DMSO ： 100 mg/mL (217·12 mM; Need ultrasonic)
InChIKey
YGFJFPYQZCZNIH-HSXTZPDUSA-N
Catalogue number
GC62519
Brand
GLPBIO
Computed properties PubChem CID 132083268 · XLogP 3.8 · TPSA 117 Ų · H-bond donors 1
XLogP
3.8
TPSA
117 Ų
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
2
Heavy atoms
32

SMILES C1[C@H]2[C@@H]3[C@H]([C@@H]1[C@H]4[C@@H]2C(=O)N(C4=O)C5=CC=CC=C5)SC6=C([C@H]3C7=CC=CC=C7)SC(=O)N6

Computed descriptors from PubChem (CID 132083268), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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