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BE1218

CAT: 0804-HY-143259-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-143259-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BE1218 is a liver X receptor (LXR) inverse agonist with IC50 values of 9 nM and 7 nM against LXRα and LXRβ, respectively[1].
CAS Number
2893967-40-1
UNSPSC
12352005
Hazard Statement
H302-H315-H319
Target
LXR
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease; Vitamin D Related/Nuclear Receptor
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/be1218.html
Purity
99.86
Solubility
DMSO : 33.33 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
CC1=CC(C)=C(C(C)=C1)S(=O)(N(CC2=C(C=CC=C2)F)CC3=CC=C(C=C3)C4=CC(S(C)(=O)=O)=CC=C4)=O
Molecular Formula
C30H30FNO4S2
Molecular Weight
551.69
Precautions
P264-P270-P280-P302+P352-P305+P351+P338-P330-P362+P364-P501
References & Citations
[1]Elgendy B, et al. Synthesis and structure activity relationship of the first class of LXR inverse agonists. Bioorg Chem. 2022 Feb;119:105540.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

N-(2-Fluorobenzyl)-2,4,6-trimethyl-N-((3'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide
CAS Number2893967-40-1
PubChem CID164887446
IUPAC NameN-[(2-fluorophenyl)methyl]-2,4,6-trimethyl-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]benzenesulfonamide
Molecular FormulaC30H30FNO4S2
Molecular Weight551.7
XLogP6.1
Topological Polar Surface Area88.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity955
SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)N(CC2=CC=C(C=C2)C3=CC(=CC=C3)S(=O)(=O)C)CC4=CC=CC=C4F)C
InChI
InChI=1S/C30H30FNO4S2/c1-21-16-22(2)30(23(3)17-21)38(35,36)32(20-27-8-5-6-11-29(27)31)19-24-12-14-25(15-13-24)26-9-7-10-28(18-26)37(4,33)34/h5-18H,19-20H2,1-4H3
InChIKey
YZKNHPOMZOAMSW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(2-Fluorobenzyl)-2,4,6-trimethyl-N-((3'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide
CAS: 2893967-40-1
CID: 164887446
Formula: C30H30FNO4S2
MW: 551.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight551.7
XLogP36.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass551.16002895
Monoisotopic Mass551.16002895
Topological Polar Surface Area88.3 Ų
Heavy Atom Count38
Formal Charge0
Complexity955
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
BA7944-10BE1218

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