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RORγt modulator 2

CAT: 0931-T63678-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T63678-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2247083-47-0
Target
Others, ROR
Related Pathways
Metabolism, Others
Bioactivity
RORγt modulator 2 is a modulator of retinol-related orphan receptor γt (RORyt) (IC50<50 nM) and can be used in the study of RORγt-mediated diseases such as pain, inflammation, asthma, rheumatoid arthritis, COPD, multiple sclerosis, psoriasis, colitis, neurodegenerative diseases and cancer.
Smiles
[C@@H](C)(C)[C@@H]1[C@H](N(C1=O)C2=CC=C(C(NCC3=CC=C(S(CC)(=O)=O)C=C3)=O)C=C2)C4=CC=C(Cl)C=C4
Molecular Formula
C28H29ClN2O4S
Molecular Weight
525.06
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

ROR|At modulator 2
CAS Number2247083-47-0
PubChem CID135352816
IUPAC Name4-[(2S,3R)-2-(4-chlorophenyl)-4-oxo-3-propan-2-ylazetidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]benzamide
Molecular FormulaC28H29ClN2O4S
Molecular Weight525.1
XLogP4.9
Topological Polar Surface Area91.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity864
SMILES
CCS(=O)(=O)C1=CC=C(C=C1)CNC(=O)C2=CC=C(C=C2)N3[C@@H]([C@H](C3=O)C(C)C)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C28H29ClN2O4S/c1-4-36(34,35)24-15-5-19(6-16-24)17-30-27(32)21-9-13-23(14-10-21)31-26(25(18(2)3)28(31)33)20-7-11-22(29)12-8-20/h5-16,18,25-26H,4,17H2,1-3H3,(H,30,32)/t25-,26-/m1/s1
InChIKey
JBWXMBGMTUWQTA-CLJLJLNGSA-N
Chemical Structure
2D Structure
2D structure of ROR|At modulator 2
CAS: 2247083-47-0
CID: 135352816
Formula: C28H29ClN2O4S
MW: 525.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight525.1
XLogP34.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass524.1536563
Monoisotopic Mass524.1536563
Topological Polar Surface Area91.9 Ų
Heavy Atom Count36
Formal Charge0
Complexity864
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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