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Chemical structure of TSHR antagonist S37b

GC62506

TSHR antagonist S37b

Also known as (1R,2R,9S,10R,11S,12S,16S)-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 S37b is the less effective enantiomer of TSHR antagonist S37a

ChemicalCAS2143452-22-4MW460.57FormulaC25H20N2O3S2
CAS number
2143452-22-4
Molecular weight
460.57
Formula
C25H20N2O3S2
Solubility
DMSO ： 100 mg/mL (217·12 mM; Need ultrasonic)
InChIKey
YGFJFPYQZCZNIH-BYXVQRNISA-N
Catalogue number
GC62506
Brand
GLPBIO
Computed properties PubChem CID 129427314 · 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 129427314), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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