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imnopitant , CAS No.290297-57-3, Antagonist of NK 1 receptor

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imnopitant , CAS No.290297-57-3, Antagonist of NK 1 receptor

COA

Grade & Purity:

Moligand™

Cas Number: 290297-57-3
PubChem CID: 9808518

In stock

Item Number

I611044

Grouped product items
SKU	Size	Availability	Price	Qty
I611044-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,334.90
I611044-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,000.90

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Class A GPCR (4138) NK1 receptor Antagonist (30)

Basic Description

Synonyms	AKOS040759835 \| N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-6-(4-methylpiperazin-1-yl)-4-o-tolylnicotinamide \| compound 20 [PMID: 16332435] \| BDBM50178565 \| F1516R3E77 \| Imnopitant \| N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6
Specifications & Purity	Moligand™
Grade	Moligand™
Action Type	ANTAGONIST
Mechanism of action	Antagonist of NK 1 receptor

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Diazinanes
    - Subclass Piperazines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazinanes
Subclass	Piperazines
Intermediate Tree Nodes	Not available
Direct Parent	Pyridinylpiperazines
Alternative Parents	N-arylpiperazines Phenylpyridines Trifluoromethylbenzenes Nicotinamides Dialkylarylamines Aminopyridines and derivatives Toluenes N-methylpiperazines Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Trialkylamines Azacyclic compounds Alkyl fluorides Hydrocarbon derivatives Organic oxides Organofluorides Organooxygen compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	4-phenylpyridine - Pyridinylpiperazine - N-arylpiperazine - Trifluoromethylbenzene - Nicotinamide - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - Dialkylarylamine - N-alkylpiperazine - N-methylpiperazine - Aminopyridine - Toluene - Imidolactam - Benzenoid - Monocyclic benzene moiety - Pyridine - Heteroaromatic compound - Tertiary carboxylic acid amide - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Alkyl halide - Amine - Organic oxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
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)

TACR1 Tclin Substance-P receptor (1 Activities)

Discover Target: TACR1

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

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	N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
INCHI	InChI=1S/C28H28F6N4O/c1-18-6-4-5-7-22(18)23-15-25(38-10-8-36(2)9-11-38)35-16-24(23)26(39)37(3)17-19-12-20(27(29,30)31)14-21(13-19)28(32,33)34/h4-7,12-16H,8-11,17H2,1-3H3
InChIKey	HCNNJLLLMSVTFH-UHFFFAOYSA-N
Smiles	CN1CCN(CC1)c1ncc(c(c1)c1ccccc1C)C(=O)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
Isomeric SMILES	CC1=CC=CC=C1C2=CC(=NC=C2C(=O)N(C)CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C
PubChem CID	9808518

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	550.500 g/mol
XLogP3	5.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Exact Mass	550.217 Da
Monoisotopic Mass	550.217 Da
Topological Polar Surface Area	39.700 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	793.000
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

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