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RORγt agonist 3

CAT: 0804-HY-142938-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-142938-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
RORγt agonist 3 is a potent agonist of RORγt. RORγt agonist 3 promotes the differentiation of Th17 cells and enhances the levels of pro-inflammatory cytokines, thereby increasing the cytotoxicity of lymphocytes. RORγt agonist 3 inhibits the production of regulatory T cells, which suppresses the immune response (extracted from patent WO2021136326A1, compound 23) [1].
CAS Number
2664106-24-3
UNSPSC
12352005
Target
ROR
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease; Vitamin D Related/Nuclear Receptor
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/rorγt-agonist-3.html
Purity
98.12
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
N#CC[C@@H](C1=CC=C(C=C1)S(CC)(=O)=O)NC(C(C=C2)=CC=C2N(C3=CC(C4CC4)=CC(C5CC5)=C3)CC6CC6)=O
Molecular Formula
C34H37N3O3S
Molecular Weight
567.74
References & Citations
[1]Liu Bin, et al. Aromatic amides and their use in pharmaceuticals. Patent WO2021136326A1.
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

ROR|At agonist 3
CAS Number2664106-24-3
PubChem CID156578477
IUPAC NameN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[3,5-dicyclopropyl-N-(cyclopropylmethyl)anilino]benzamide
Molecular FormulaC34H37N3O3S
Molecular Weight567.7
XLogP6.3
Topological Polar Surface Area98.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Heavy Atom Count41
Formal Charge0
Complexity1030
SMILES
CCS(=O)(=O)C1=CC=C(C=C1)[C@H](CC#N)NC(=O)C2=CC=C(C=C2)N(CC3CC3)C4=CC(=CC(=C4)C5CC5)C6CC6
InChI
InChI=1S/C34H37N3O3S/c1-2-41(39,40)32-15-11-26(12-16-32)33(17-18-35)36-34(38)27-9-13-30(14-10-27)37(22-23-3-4-23)31-20-28(24-5-6-24)19-29(21-31)25-7-8-25/h9-16,19-21,23-25,33H,2-8,17,22H2,1H3,(H,36,38)/t33-/m0/s1
InChIKey
USBZHIHCYYIWNH-XIFFEERXSA-N
Chemical Structure
2D Structure
2D structure of ROR|At agonist 3
CAS: 2664106-24-3
CID: 156578477
Formula: C34H37N3O3S
MW: 567.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight567.7
XLogP36.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Exact Mass567.25556322
Monoisotopic Mass567.25556322
Topological Polar Surface Area98.7 Ų
Heavy Atom Count41
Formal Charge0
Complexity1030
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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