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TMP778

CAT: 0013-GTR19204615-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204615-01Size:25 mg
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Description
TMP778 is a potent and selective inverse agonist of the nuclear receptor RORγt, demonstrating an IC50 of 7 nM in a FRET-based assay. This small molecule is a valuable research tool for investigating Th17 cell biology and autoimmune pathologies in both cellular and animal models.
CAS Number
1422053-04-0
Field of Research
Metabolism Research
Smiles
Cc1noc (C) c1[C@H] (O) c1cc2cc (CC (=O) N[C@@H] (c3ccccc3) c3ccc (C) cc3C) ccc2o1
Molecular Formula
C31H30N2O4
Molecular Weight
494.58
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-(2-((S)-(3,5-Dimethylisoxazol-4-yl)(hydroxy)methyl)benzofuran-5-yl)-N-((S)-(2,4-dimethylphenyl)(phenyl)methyl)acetamide

TMP778 is a potent and selective RORgt inverse agonist.

CAS Number1422053-04-0
PubChem CID71247311
IUPAC Name2-[2-[(S)-(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide
Molecular FormulaC31H30N2O4
Molecular Weight494.6
XLogP5.6
Topological Polar Surface Area88.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity757
SMILES
CC1=CC(=C(C=C1)[C@H](C2=CC=CC=C2)NC(=O)CC3=CC4=C(C=C3)OC(=C4)[C@H](C5=C(ON=C5C)C)O)C
InChI
InChI=1S/C31H30N2O4/c1-18-10-12-25(19(2)14-18)30(23-8-6-5-7-9-23)32-28(34)16-22-11-13-26-24(15-22)17-27(36-26)31(35)29-20(3)33-37-21(29)4/h5-15,17,30-31,35H,16H2,1-4H3,(H,32,34)/t30-,31+/m0/s1
InChIKey
DIURRJOJDQOMFC-IOWSJCHKSA-N
Chemical Structure
2D Structure
2D structure of 2-(2-((S)-(3,5-Dimethylisoxazol-4-yl)(hydroxy)methyl)benzofuran-5-yl)-N-((S)-(2,4-dimethylphenyl)(phenyl)methyl)acetamide
CAS: 1422053-04-0
CID: 71247311
Formula: C31H30N2O4
MW: 494.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight494.6
XLogP35.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass494.22055744
Monoisotopic Mass494.22055744
Topological Polar Surface Area88.5 Ų
Heavy Atom Count37
Formal Charge0
Complexity757
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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