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JTE-151

CAT: 0931-T86775-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T86775-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1404380-58-0
Target
ROR
Related Pathways
Metabolism
Bioactivity
JTE-151, a RORγ inhibitor, suppresses the overactive immune response by inhibiting RORγ, which is linked to the activation of Th17 cells. This action positions JTE-151 as a potential candidate for autoimmune disease research [1].
Smiles
[C@@H](CC(NC1=C(Cl)C=C(C)C=C1)=O)(CCC(O)=O)C=2C(=C(ON2)[C@H]3C[C@@H](CC(C)(C)C)C3)C4CC4
Molecular Formula
C28H37ClN2O4
Molecular Weight
501.06
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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