(3S,4R)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoro-1H-indazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid - Moligand™ , Allosteric modulator of RAR-related orphan receptor-γ, CAS No.S609003, Allosteric modulator of RAR-related orphan receptor-γ

CAS: S609003 Cat. No.: S609003 PubChem CID: 72943563

GRADE & PURITY Moligand™

Synonyms

example 6B [WO2014028600A2] | compound 25

Storage

Room temperature

Specifications

Synonyms

example 6B [WO2014028600A2] | compound 25

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ALLOSTERIC MODULATOR

Mechanism of action

Allosteric modulator of RAR-related orphan receptor-γ

Names and Identifiers

• Canonical Smiles: OC(=O)[C@@H]1CCN(C[C@H]1O)c1nn(c2c1c(F)ccc2)C(=O)c1c(Cl)cccc1C1CC1
• IUPAC Name: (3S,4R)-1-[1-(2-chloro-6-cyclopropylbenzoyl)-4-fluoro-1H-indazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid
• InChIKey: IBIKHMZPHNKTHM-RDTXWAMCSA-N
• INCHI: 1S/C23H21ClFN3O4/c24-15-4-1-3-13(12-7-8-12)19(15)22(30)28-17-6-2-5-16(25)20(17)21(26-28)27-10-9-14(23(31)32)18(29)11-27/h1-6,12,14,18,29H,7-11H2,(H,31,32)/t14-,18-/m1/s1
• Isomeric SMILES: C1CN(C[C@H]([C@@H]1C(=O)O)O)C2=NN(C3=C2C(=CC=C3)F)C(=O)C4=C(C=CC=C4Cl)C5CC5
• PubChem CID: 72943563

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives
        • Level5 Benzoylpyrazoles
          • Level6 N-benzoylpyrazoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Benzoylpyrazoles
• Direct Parent: N-benzoylpyrazoles
• Alternative Parents: 2-halobenzoic acids and derivatives Piperidinecarboxylic acids Indazoles Dialkylarylamines Chlorobenzenes Beta hydroxy acids and derivatives Aryl chlorides Aryl fluorides Imidolactams Vinylogous halides Pyrazoles Heteroaromatic compounds Secondary alcohols Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzoylpyrazole - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Indazole - Benzopyrazole - Benzoic acid or derivatives - Piperidinecarboxylic acid - Dialkylarylamine - Beta-hydroxy acid - Chlorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Piperidine - Imidolactam - Hydroxy acid - Pyrazole - Heteroaromatic compound - Vinylogous halide - Azole - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Carboxylic acid - Alcohol - Organohalogen compound - Organochloride - Carbonyl group - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

RORC Tchem Nuclear receptor ROR-gamma (3 Activities)

Discover Target: RORC

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action