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JTE-151

CAT: 0804-HY-155487-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-155487-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
JTE-151 is a RORγ inhibitor, which can suppress overactive immune response through inhibition of RORγ related to the activation of Th17 cells, making JTE-151 possible to be used in autoimmune disease research[1].
CAS Number
1404380-58-0
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; Neurological Disease
Assay Protocol
https://www.medchemexpress.com/jte-151.html
Purity
99.34
Solubility
DMSO : 25 mg/mL (ultrasonic)
Smiles
ClC1=CC(C)=CC=C1NC(C[C@H](CCC(O)=O)C2=NOC([C@@H]3C[C@H](CC(C)(C)C)C3)=C2C4CC4)=O
Molecular Formula
C28H37ClN2O4
Molecular Weight
501.06
References & Citations
[1]Hiromu Takiguchi, et al. Practical Synthesis of Chiral 3- (Hydroxyiminomethyl) adipic Acid, a Key Intermediate of the ROR-γ Inhibitor JTE-151, via Crystallization-Induced Dynamic Resolution
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

(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid
CAS Number1404380-58-0
PubChem CID71127425
IUPAC Name(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid
Molecular FormulaC28H37ClN2O4
Molecular Weight501.1
XLogP6.1
Topological Polar Surface Area92.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Heavy Atom Count35
Formal Charge0
Complexity746
SMILES
CC1=CC(=C(C=C1)NC(=O)C[C@H](CCC(=O)O)C2=NOC(=C2C3CC3)C4CC(C4)CC(C)(C)C)Cl
InChI
InChI=1S/C28H37ClN2O4/c1-16-5-9-22(21(29)11-16)30-23(32)14-19(8-10-24(33)34)26-25(18-6-7-18)27(35-31-26)20-12-17(13-20)15-28(2,3)4/h5,9,11,17-20H,6-8,10,12-15H2,1-4H3,(H,30,32)(H,33,34)/t17?,19-,20?/m0/s1
InChIKey
YWTJAGLMNTUIMB-SYYJFZTOSA-N
Chemical Structure
2D Structure
2D structure of (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid
CAS: 1404380-58-0
CID: 71127425
Formula: C28H37ClN2O4
MW: 501.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight501.1
XLogP36.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Exact Mass500.2441854
Monoisotopic Mass500.2441854
Topological Polar Surface Area92.4 Ų
Heavy Atom Count35
Formal Charge0
Complexity746
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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