avacopan - Moligand™ , C5a anaphylatoxin chemotactic receptor antagonist, CAS No.A607815, C5a anaphylatoxin chemotactic receptor antagonist

CAS: A607815 Cat. No.: A607815 PubChem CID: 49841217

GRADE & PURITY Moligand™

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

Room temperature

Specifications

Synonyme

(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)

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

ANTAGONIST

Mechanismus der Wirkung

C5a anaphylatoxin chemotactic receptor antagonist

Namen und Kennungen

• Kanonisches Lächeln: O=C([C@H]1CCCN([C@H]1c1ccc(cc1)NC1CCCC1)C(=O)c1c(C)cccc1F)Nc1ccc(c(c1)C(F)(F)F)C
• 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
• Isomere SMILES: 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
• PubChem CID: 49841217

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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)

Zugehörige Ziele (nicht menschlich)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is A607815. InChIKey PUKBOVABABRILL-YZNIXAGQSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.