Avacopan (CCX168) - Moligand™, ≥98% , Antagonist of C5a 1 receptor, CAS No.1346623-17-3, Antagonist of C5a 1 receptor

CAS: 1346623-17-3 Cat. No.: A412409 Fórmula: C₃₃H₃₅F₄N₃O₂ Peso molecular: 581.64 Número CE: 877-511-8

GRADE & PURITY Moligand™, ≥98%

Synonyms

(2R,3S)-2-[4-(Cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-piperidinecarboxamide | AVACOPAN [WHO-DD] | CCX168 | CCX-168 | GTPL9450 | Tavneos | Avacopan [USAN] | avacopanum | (2R,3S)-2-[4-(cyclopentylamino)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

Avacopan (CCX168) Avacopan (CCX168) is an orally administered and selective C5a receptor (C5aR) antagonist.

Targets

C5aR

Specifications

Sinónimos

(2R,3S)-2-[4-(Cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-piperidinecarboxamide | AVACOPAN [WHO-DD] | CCX168 | CCX-168 | GTPL9450 | Tavneos | Avacopan [USAN] | avacopanum | (2R,3S)-2-[4-(cyclopentylamino)

Especificações e pureza

Moligand™, ≥98%

Mecanismos bioquímicos e fisiológicos

Avacopan (CCX168) is an orally administered and selective C5a receptor (C5aR) antagonist.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

ANTAGONIST

Mecanismo de ação

Antagonist of C5a 1 receptor

Pureza

≥98%

Propriedades do produto

• ALogP: 7.579
• hba_count: 2
• Contagem HBD: 2
• Ligação rotativa: 7

Nomes e identificadores

• Pubchem Sid: 504770945
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770945
• Sorrisos canónicos: CC1=C(C(=CC=C1)F)C(=O)N2CCCC(C2C3=CC=C(C=C3)NC4CCCC4)C(=O)NC5=CC(=C(C=C5)C)C(F)(F)F
• IUPAC Name: (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
• InChIKey: PUKBOVABABRILL-YZNIXAGQSA-N
• INCHI: 1S/C33H35F4N3O2/c1-20-12-15-25(19-27(20)33(35,36)37)39-31(41)26-10-6-18-40(32(42)29-21(2)7-5-11-28(29)34)30(26)22-13-16-24(17-14-22)38-23-8-3-4-9-23/h5,7,11-17,19,23,26,30,38H,3-4,6,8-10,18H2,1-2H3,(H,39,41)/t26-,30-/m0/s1
• SMILES isoméricas: CC1=C(C(=CC=C1)F)C(=O)N2CCC[C@@H]([C@@H]2C3=CC=C(C=C3)NC4CCCC4)C(=O)NC5=CC(=C(C=C5)C)C(F)(F)F
• CAS alternativo: 1346623-17-3
• Termos de entrada MeSH: avacopan;CCX168
• Peso molecular: 581.64
• Reaxy-Rn: 25147732
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25147732&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines Phenylpiperidines 2-halobenzoic acids and derivatives Trifluoromethylbenzenes o-Toluamides Anilides Benzamides Piperidinecarboxamides Aniline and substituted anilines N-arylamides Phenylalkylamines Fluorobenzenes Secondary alkylarylamines Aryl fluorides Vinylogous halides Tertiary carboxylic acid amides Secondary carboxylic acid amides Tertiary amines Amino acids and derivatives Azacyclic compounds Alkyl fluorides Hydrocarbon derivatives Carbonyl compounds Organofluorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - Phenylpiperidine - Trifluoromethylbenzene - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - N-acyl-piperidine - O-toluamide - Toluamide - Benzamide - Benzoic acid or derivatives - Anilide - 3-piperidinecarboxamide - Piperidinecarboxamide - Phenylalkylamine - Aniline or substituted anilines - N-arylamide - Toluene - Fluorobenzene - Secondary aliphatic/aromatic amine - Halobenzene - Piperidine - Aryl fluoride - Aryl halide - Tertiary carboxylic acid amide - Vinylogous halide - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Secondary amine - Organic nitrogen compound - Amine - Alkyl halide - Carbonyl group - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with 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

Alvos associados (humanos)

C5AR1 Tclin C5a anaphylatoxin chemotactic receptor 1 (1 Activities)

Discover Target: C5AR1

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

Alvos associados (não humanos)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 100 mg/mL (171.92 mM); Ethanol: 20 mg/mL (34.38 mM); Water: Insoluble
• DMSO (mg/mL) Solubilidade máxima: 100
• DMSO (mM) Solubilidade máxima: 171.927652843683
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 581.600 g/mol
• XLogP3: 7.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 581.267 Da
• Monoisotopic Mass: 581.267 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 917.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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