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| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
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Why this grade
Moligand™,≥98% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Overview
MRL-871 is a potent and allosteric retinoic acid receptor-related orphan receptor γt (RORγt) inverse agonists with an IC50 of 12.7 nM. MRL-871 has a distinct isoxazole chemotype and effectively reduces IL-17a mRNA production in EL4 cells.
Specifications
Synonyms
MRL871
Specifications & Purity
Moligand™, ≥98%
Storage
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Grade
Moligand™
Action Type
AGONIST
Mechanism of action
Agonist of RAR-related orphan receptor-γ
Purity
≥98%
Names and Identifiers
| Canonical Smiles | C1=CC=C2C(=C1)C(=NN2C(=O)C3=C(C=CC=C3Cl)C(F)(F)F)C4=CC=C(C=C4)C(=O)O |
|---|---|
| IUPAC Name | 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoic acid |
| InChIKey | DANLZOIRUUHIIX-UHFFFAOYSA-N |
| INCHI | 1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) |
| Isomeric SMILES | C1=CC=C2C(=C1)C(=NN2C(=O)C3=C(C=CC=C3Cl)C(F)(F)F)C4=CC=C(C=C4)C(=O)O |
| PubChem CID | 68159303 |
| Molecular Weight | 444.79 |
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
Taxonomic Classification
Taxonomy Tree
- Kingdom Organic compounds
- Superclass Benzenoids
- Class Benzene and substituted derivatives
- Subclass Benzoyl derivatives
- Level5 Benzoylpyrazoles
- Level6 N-benzoylpyrazoles
- Level5 Benzoylpyrazoles
- Subclass Benzoyl derivatives
- Class Benzene and substituted derivatives
- Superclass Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoyl derivatives |
| Intermediate Tree Nodes | Benzoylpyrazoles |
| Direct Parent | N-benzoylpyrazoles |
| Alternative Parents | Phenylpyrazoles Trifluoromethylbenzenes 2-halobenzoic acids and derivatives Benzoic acids Indazoles Chlorobenzenes Aryl chlorides Vinylogous halides Heteroaromatic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organochlorides Organofluorides Alkyl fluorides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | N-benzoylpyrazole - Phenylpyrazole - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Trifluoromethylbenzene - Benzoic acid or derivatives - Benzoic acid - Benzopyrazole - Indazole - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Heteroaromatic compound - Vinylogous halide - Pyrazole - Azole - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organooxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Organofluoride - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-benzoylpyrazoles. These are aromatic heterocyclic compounds containing a pyrazole ring that is N-substituted at the 1-position by a benzoyl group. |
| External Descriptors | Not available |
3D Structure
Interactive Chemical Structure Model
Associated Targets(Human)
RORC Tchem Nuclear receptor ROR-gamma (13 Activities)
PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mechanisms of Action
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 444.800 g/mol |
|---|---|
| XLogP3 | 5.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 3 |
| Exact Mass | 444.049 Da |
| Monoisotopic Mass | 444.049 Da |
| Topological Polar Surface Area | 72.200 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 683.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Solution Calculators
Reviews
Customer Reviews
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