befetupitant - Moligand™ , Antagonist of NK 1 receptor, CAS No.290296-68-3, Antagonist of NK 1 receptor

CAS: 290296-68-3 Cat. No.: B607976 PubChem CID: 6450815

GRADE & PURITY Moligand™

Synonyms

SCHEMBL1399438 | Ro-675930 | Ro67-5930 | Befetupitant | BEFETUPITANT [INN] | HY-19670 | L020644 | Befetupitant [USAN:INN] | GTPL5759 | BDBM50178561 | Benzeneacetamide, N,alpha,alpha-trimethyl-N-(4-(2-methylphenyl)-6-(morpholin-4-yl)-pyridin-3-yl)-N-methyl

Storage

Room temperature

Specifications

동의어

SCHEMBL1399438 | Ro-675930 | Ro67-5930 | Befetupitant | BEFETUPITANT [INN] | HY-19670 | L020644 | Befetupitant [USAN:INN] | GTPL5759 | BDBM50178561 | Benzeneacetamide, N,alpha,alpha-trimethyl-N-(4-(2-methylphenyl)-6-(morpholin-4-yl)-pyridin-3-yl)-N-methyl

사양 및 순도

Moligand™

보관 조건

Room temperature

등급

Moligand™

작업 유형

ANTAGONIST

작동 메커니즘

Antagonist of NK 1 receptor

이름과 식별자

정식 스마일

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)N4CCOCC4

IUPAC Name

2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-morpholin-4-ylpyridin-3-yl]propanamide

InChIKey

ZGNPLCMMVKCTHM-UHFFFAOYSA-N

INCHI

1S/C29H29F6N3O2/c1-18-7-5-6-8-22(18)23-16-25(38-9-11-40-12-10-38)36-17-24(23)37(4)26(39)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-17H,9-12H2,1-4H3

이성체 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)N4CCOCC4

대체 CAS

290296-68-3

PubChem CID

6450815

MeSH 용어

befetupitant

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Trifluoromethylbenzenes Phenylacetamides Phenylpropanes Dialkylarylamines Toluenes Aminopyridines and derivatives Imidolactams Morpholines Tertiary carboxylic acid amides Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Alkyl fluorides Hydrocarbon derivatives Carbonyl compounds Organic oxides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyridine - Trifluoromethylbenzene - Phenylacetamide - Phenylpropane - Dialkylarylamine - Aminopyridine - Toluene - Monocyclic benzene moiety - Morpholine - Oxazinane - Benzenoid - Imidolactam - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Azacycle - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Hydrocarbon derivative - Organohalogen compound - Alkyl halide - Organofluoride - Organonitrogen compound - Organooxygen compound - Amine - Carbonyl group - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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

관련 대상(인간)

TACR1 Tclin Substance-P receptor (2 Activities)

Discover Target: TACR1

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

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 565.500 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 565.216 Da
• Monoisotopic Mass: 565.216 Da
• Topological Polar Surface Area: 45.700 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 838.000
• 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

자주 묻는 질문

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.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 290296-68-3. InChIKey ZGNPLCMMVKCTHM-UHFFFAOYSA-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.