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

CAS: 290297-26-6 Cat. No.: N413162 Summenformel: C₃₀H₃₂F₆N₄O Molekulargewicht: 578.59 EG-Nummer: 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

Übersicht

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

Synonyme

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

Spezifikationen & Reinheit

Moligand™, ≥99%

Biochemische und physiologische Mechanismen

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

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

ANTAGONIST

Mechanismus der Wirkung

Neurokinin 1 receptor antagonist

Reinheit

≥99%

Produkteigenschaften

• ALogP: 6.8

Namen und Kennungen

• Pubchem Sid: 504764212
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764212
• Kanonisches Lächeln: 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
• Isomere SMILES: 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
• Molekulargewicht: 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
    • Klasse Diazinanes
      • Subclass Piperazines

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

Zugehörige Ziele (menschlich)

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)

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

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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

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

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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)

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

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

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

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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

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C5AR1 Tclin C5a anaphylatoxin chemotactic receptor (2677 Activities)

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

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U2OS (164939 Activities)

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

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FPR2 Tchem Lipoxin A4 receptor (3472 Activities)

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

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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

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

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

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BRPF1 Tchem Peregrin (2217 Activities)

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HEK-293T (167025 Activities)

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Aplnr Apelin receptor (201 Activities)

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Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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Hdac6 Histone deacetylase 6 (222 Activities)

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Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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Gerbil, jird (129 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Gpr119 Glucose-dependent insulinotropic receptor (270 Activities)

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SARS-CoV-2 (38078 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro Ethanol: 100 mg/mL (172.83 mM); DMSO: 14 mg/mL (24.19 mM); Water: Insoluble
• Molekulargewicht: 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