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TSHR antagonist S37a

CAT: 0931-T13217-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T13217-01Size:1 mg
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CAS Number
2143452-20-2
Target
TSH Receptor
Related Pathways
GPCR/G Protein
Purity
0.9837
Bioactivity
TSHR antagonist S37a is a selective, orally bioavailable TSHR (thyroid-stimulating hormone receptor) antagonist that inhibits TSH-induced cyclic adenosine monophosphate (cAMP) in TSHR-expressing HEK 293 cells, suitable for studying Graves' orbitopathy.
Smiles
O=C1[C@@]2([C@@]3([C@@]4([C@]([C@@](C3)([C@@]2(C(=O)N1C5=CC=CC=C5)[H])[H])(SC6=C([C@H]4C7=CC=CC=C7)SC(=O)N6)[H])[H])[H])[H]
Molecular Formula
C25H20N2O3S2
Molecular Weight
460.57
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

TSHR antagonist S37a
CAS Number2143452-20-2
PubChem CID132083268
IUPAC Name(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
Molecular FormulaC25H20N2O3S2
Molecular Weight460.6
XLogP3.8
Topological Polar Surface Area117
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count32
Formal Charge0
Complexity907
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
InChI
InChI=1S/C25H20N2O3S2/c28-23-18-14-11-15(19(18)24(29)27(23)13-9-5-2-6-10-13)20-17(14)16(12-7-3-1-4-8-12)21-22(31-20)26-25(30)32-21/h1-10,14-20H,11H2,(H,26,30)/t14-,15-,16-,17-,18+,19-,20-/m0/s1
InChIKey
YGFJFPYQZCZNIH-HSXTZPDUSA-N
Chemical Structure
2D Structure
2D structure of TSHR antagonist S37a
CAS: 2143452-20-2
CID: 132083268
Formula: C25H20N2O3S2
MW: 460.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight460.6
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass460.09153485
Monoisotopic Mass460.09153485
Topological Polar Surface Area117 Ų
Heavy Atom Count32
Formal Charge0
Complexity907
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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