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avacopan , C5a anaphylatoxin chemotactic receptor antagonist, CAS No.A607815, C5a anaphylatoxin chemotactic receptor antagonist

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avacopan , C5a anaphylatoxin chemotactic receptor antagonist, CAS No.A607815, C5a anaphylatoxin chemotactic receptor antagonist

COA

Grade & Purity:

Moligand™

PubChem CID: 49841217

In stock

Item Number

A607815

Grouped product items
SKU	Size	Availability	Price	Qty
A607815-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,334.90
A607815-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,001.90

View related series

C5a1 receptor Antagonist (17)

Basic Description

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)
Specifications & Purity	Moligand™
Grade	Moligand™
Action Type	ANTAGONIST
Mechanism of action	C5a anaphylatoxin chemotactic receptor antagonist

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoyl derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	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
Description	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
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)

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)

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
INCHI	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
InChIKey	PUKBOVABABRILL-YZNIXAGQSA-N
Smiles	O=C([C@H]1CCCN([C@H]1c1ccc(cc1)NC1CCCC1)C(=O)c1c(C)cccc1F)Nc1ccc(c(c1)C(F)(F)F)C
Isomeric 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

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	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 Å²
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

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