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BAY-784

CAT: 0931-T10475-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T10475-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1631164-24-3
Target
Others, GNRH Receptor
Related Pathways
GPCR/G Protein, Others
Purity
0.9975
Bioactivity
BAY-784 is a gonadotropin-releasing hormone receptor (GnRH-R) antagonist (IC50s: 21 and 24 nM for human and rat GnRH-R) .
Smiles
S(=O)(=O)(N1[C@H](C2(C=3C1=CC=C(C(NCC4=C(Cl)C=C(C(F)(F)F)C=N4)=O)C3)CCS(=O)(=O)CC2)C5CC5)C6=CC=C(F)C=C6
Molecular Formula
C29H26ClF4N3O5S2
Molecular Weight
672.11
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Bay-784
CAS Number1631164-24-3
PubChem CID85469632
IUPAC Name(2S)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carboxamide
Molecular FormulaC29H26ClF4N3O5S2
Molecular Weight672.1
XLogP4.5
Topological Polar Surface Area130
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count44
Formal Charge0
Complexity1280
SMILES
C1CC1[C@H]2C3(CCS(=O)(=O)CC3)C4=C(N2S(=O)(=O)C5=CC=C(C=C5)F)C=CC(=C4)C(=O)NCC6=C(C=C(C=N6)C(F)(F)F)Cl
InChI
InChI=1S/C29H26ClF4N3O5S2/c30-23-14-19(29(32,33)34)15-35-24(23)16-36-27(38)18-3-8-25-22(13-18)28(9-11-43(39,40)12-10-28)26(17-1-2-17)37(25)44(41,42)21-6-4-20(31)5-7-21/h3-8,13-15,17,26H,1-2,9-12,16H2,(H,36,38)/t26-/m0/s1
InChIKey
PZGSYNNVPNLHQG-SANMLTNESA-N
Chemical Structure
2D Structure
2D structure of Bay-784
CAS: 1631164-24-3
CID: 85469632
Formula: C29H26ClF4N3O5S2
MW: 672.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight672.1
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass671.0938536
Monoisotopic Mass671.0938536
Topological Polar Surface Area130 Ų
Heavy Atom Count44
Formal Charge0
Complexity1280
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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