Netupitant - Moligand™, ≥99% , Neurokinin 1 receptor antagonist, CAS No.290297-26-6, Neurokinin 1 receptor antagonist

CAS: 290297-26-6 Cat. No.: N413162 Fórmula: C₃₀H₃₂F₆N₄O Peso molecular: 578.59 Número CE: 978-555-1

GRADE & PURITY Moligand™, ≥99%

Synonyms

KZVBBVPCVQEVQK-UHFFFAOYSA-N | UNII-7732P08TIR | NSC68808 | 1,3,3-Tetraethoxypropane | 2-(3,5-Bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(6-(4-methylpiperazin-1-yl)-4-O-tolylpyridin-3-yl)propanamide, AldrichCPR | BENZENEACETAMIDE, N,.ALPHA.,.ALPHA.-TRIMETH

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

Netupitant Netupitant (CID6451149) is a selective neurokinin 1 (NK1) receptor antagonist with potential antiemetic activity.

Targets

Neurokinin-1 receptor

In vitro

In CHO NK1 cells, Netupitant concentration-dependently antagonizes the stimulatory effects of substance P (SP) showing insurmountable antagonism (pKB 8.87). In cells expressing NK2 or NK3 receptors, Netupitant is inactive.

In vivo

Netupitant behaves as a brain penetrant, orally active, potent and selective NK1 antagonist. In mice the intrathecal injection of SP elicited the typical scratching, biting and licking response that is dose-dependently inhibited by Netupitant given intraperitoneally in the 1-10 mg/kg dose range. In gerbils, foot tapping behavior evoked by the intracerebroventricular injection of a NK1 agonist is dose-dependently counteracted by Netupitant given intraperitoneally (ID50 1.5 mg/kg) or orally (ID50 0.5 mg/kg). In time course experiments in gerbils Netupitant displayed long lasting effects.

Cell Research(from reference)

Cell lines：NG108-15 cells 

Concentrations：1, 3, 10, 30 nM 

Incubation Time：1 h 

Specifications

Sinónimos

KZVBBVPCVQEVQK-UHFFFAOYSA-N | UNII-7732P08TIR | NSC68808 | 1,3,3-Tetraethoxypropane | 2-(3,5-Bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(6-(4-methylpiperazin-1-yl)-4-O-tolylpyridin-3-yl)propanamide, AldrichCPR | BENZENEACETAMIDE, N,.ALPHA.,.ALPHA.-TRIMETH

Especificações e pureza

Moligand™, ≥99%

Mecanismos bioquímicos e fisiológicos

Netupitant (CID6451149) is a selective neurokinin 1 (NK1) receptor antagonist with potential antiemetic activity.

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

Neurokinin 1 receptor antagonist

Pureza

≥99%

Propriedades do produto

• ALogP: 6.8

Nomes e identificadores

• Pubchem Sid: 504764212
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764212
• Sorrisos canónicos: CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide
• InChIKey: WAXQNWCZJDTGBU-UHFFFAOYSA-N
• INCHI: 1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3
• SMILES isoméricas: CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C
• Peso molecular: 578.59
• Reaxy-Rn: 10314678
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10314678&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Phenylpyridines Trifluoromethylbenzenes Phenylacetamides Phenylpropanes Dialkylarylamines Toluenes N-methylpiperazines Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - 4-phenylpyridine - Pyridinylpiperazine - Phenylacetamide - Trifluoromethylbenzene - Phenylpropane - Dialkylarylamine - Toluene - N-alkylpiperazine - N-methylpiperazine - Aminopyridine - Pyridine - Imidolactam - Benzenoid - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Alkyl fluoride - Aromatic heteromonocyclic compound
• Descrição: 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: organofluorine compound - N-arylpiperazine - monocarboxylic acid amide - ring assembly - N-alkylpiperazine - toluenes - aminopyridine

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)

TACR1 Tclin Substance-P receptor (3 Activities)

Discover Target: TACR1

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

Discover Target: ADRB2

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

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

Discover Target: ADRA2A

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

AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

Discover Target: AGTR1

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

TACR1 Tclin Neurokinin 1 receptor (6273 Activities)

Discover Target: TACR1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)

Discover Target: S1PR1

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

C5AR1 Tclin C5a anaphylatoxin chemotactic receptor (2677 Activities)

Discover Target: C5AR1

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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U2OS (164939 Activities)

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CX3CR1 Tchem C-X3-C chemokine receptor 1 (1686 Activities)

Discover Target: CX3CR1

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

FPR2 Tchem Lipoxin A4 receptor (3472 Activities)

Discover Target: FPR2

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

FFAR4 Tchem G-protein coupled receptor 120 (2999 Activities)

Discover Target: FFAR4

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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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GPR35 Tchem G-protein coupled receptor 35 (2643 Activities)

Discover Target: GPR35

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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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HEK-293T (167025 Activities)

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Alvos associados (não humanos)

Aplnr Apelin receptor (201 Activities)

Discover Target: Aplnr

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

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

Gerbil, jird (129 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Gpr119 Glucose-dependent insulinotropic receptor (270 Activities)

Discover Target: Gpr119

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SARS-CoV-2 (38078 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro Ethanol: 100 mg/mL (172.83 mM); DMSO: 14 mg/mL (24.19 mM); Water: Insoluble
• Peso molecular: 578.600 g/mol
• XLogP3: 6.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 578.248 Da
• Monoisotopic Mass: 578.248 Da
• Topological Polar Surface Area: 39.700 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 865.000
• 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