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SIM-688

CAT: 0013-GTR19177855-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19177855-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
SIM-688 is a selective, orally bioavailable small molecule that inhibits estrogen receptor-mediated NF-κB transcriptional activity, demonstrating an IC50 of 122 nM in HAECT-1 cells. This inhibitor is a valuable research tool for studying inflammatory and oncogenic signaling pathways in both cellular and animal models.
CAS Number
796854-35-8
Product Name Alternative
Progestogen Receptor, progestogenReceptor, SIM 688, SIM688, NF-κB-luc, NF-κB, NFkB, NF-kB, NFκB, Erα, Estrogen Receptor, EstrogenReceptor
Field of Research
Metabolism Research, Signal Transduction
Purity
99.12% (May vary between batches)
Solubility
10% DMSO+90% Corn Oil:3.3 mg/mL (5.93 mM) ; DMSO:90 mg/mL (161.69 mM)
Smiles
COc1ccccc1[C@H] (c1cccc2ccccc12) [C@@] (C) (C#N) C (=O) N1CCC (CC1) c1cccc (c1) C (F) (F) F
Molecular Formula
C34H31F3N2O2
Molecular Weight
556.62
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Way-204688
CAS Number796854-35-8
PubChem CID9829162
IUPAC Name(2S)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]-2-methyl-3-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propanenitrile
Molecular FormulaC34H31F3N2O2
Molecular Weight556.6
XLogP7.8
Topological Polar Surface Area53.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count41
Formal Charge0
Complexity938
SMILES
C[C@@](C#N)([C@H](C1=CC=CC=C1OC)C2=CC=CC3=CC=CC=C32)C(=O)N4CCC(CC4)C5=CC(=CC=C5)C(F)(F)F
InChI
InChI=1S/C34H31F3N2O2/c1-33(22-38,32(40)39-19-17-23(18-20-39)25-11-7-12-26(21-25)34(35,36)37)31(29-14-5-6-16-30(29)41-2)28-15-8-10-24-9-3-4-13-27(24)28/h3-16,21,23,31H,17-20H2,1-2H3/t31-,33+/m0/s1
InChIKey
JZPONCMNBSEYQW-CQTOTRCISA-N
Chemical Structure
2D Structure
2D structure of Way-204688
CAS: 796854-35-8
CID: 9829162
Formula: C34H31F3N2O2
MW: 556.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight556.6
XLogP37.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass556.23376272
Monoisotopic Mass556.23376272
Topological Polar Surface Area53.3 Ų
Heavy Atom Count41
Formal Charge0
Complexity938
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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