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RORγt inhibitor 2

CAT: 0804-HY-142934Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-142934Size:1 Each
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Description
RORγt inhibitor 2 (Compound 119) is a potent RORγt inhibitor with an IC50 of 9.2 nM. RORγt inhibitor 2 can be used for the research of cancer, inflammation or autoimmune diseases mediated by RORγt[1].
CAS Number
2673278-10-7
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; Cancer
Assay Protocol
https://www.medchemexpress.com/rorγt-inhibitor-2.html
Solubility
10 mM in DMSO
Smiles
FC(F)OC[C@H]1N(C2=CC=C(C=C2)C(N[C@H](C3=CC=C(C=C3)S(CC)(=O)=O)CCO)=O)C[C@H](C1)OC4=CC=C(C=C4)OC(F)(F)F
Molecular Formula
C31H33F5N2O7S
Molecular Weight
672.66
References & Citations
[1]RORγT INHIBITOR, PREPARATION METHOD THEREFOR AND USE THEREOF. WO2021139599A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

ROR|At inhibitor 2
CAS Number2673278-10-7
PubChem CID156774673
IUPAC Name4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-N-[(1S)-1-(4-ethylsulfonylphenyl)-3-hydroxypropyl]benzamide
Molecular FormulaC31H33F5N2O7S
Molecular Weight672.7
XLogP6
Topological Polar Surface Area123
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count14
Heavy Atom Count46
Formal Charge0
Complexity1040
SMILES
CCS(=O)(=O)C1=CC=C(C=C1)[C@H](CCO)NC(=O)C2=CC=C(C=C2)N3C[C@H](C[C@H]3COC(F)F)OC4=CC=C(C=C4)OC(F)(F)F
InChI
InChI=1S/C31H33F5N2O7S/c1-2-46(41,42)27-13-5-20(6-14-27)28(15-16-39)37-29(40)21-3-7-22(8-4-21)38-18-26(17-23(38)19-43-30(32)33)44-24-9-11-25(12-10-24)45-31(34,35)36/h3-14,23,26,28,30,39H,2,15-19H2,1H3,(H,37,40)/t23-,26-,28-/m0/s1
InChIKey
RGAXAFMCYKMXAH-WSHBGFIESA-N
Chemical Structure
2D Structure
2D structure of ROR|At inhibitor 2
CAS: 2673278-10-7
CID: 156774673
Formula: C31H33F5N2O7S
MW: 672.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight672.7
XLogP36
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count14
Exact Mass672.19286338
Monoisotopic Mass672.19286338
Topological Polar Surface Area123 Ų
Heavy Atom Count46
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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