Neratinib-d6 , CAS No.1259519-18-0

CAS: 1259519-18-0 Cat. No.: N647202 분자식: C₃₀H₂₃D₆ClN₆O₃ 분자량: 563.08

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Neratinib-d 6 (HKI-272-d6) is the deuterium labeled Neratinib. Neratinib (HKI-272) is an orally available, irreversible tyrosine kinase inhibitor with IC50s of 59 nM and 92 nM for HER2 and EGFR , respectively.

In Vitro

Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and metabolic profiles of drugs. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Specifications

생화학 및 생리적 메커니즘

Neratinib-d 6 (HKI-272-d6) is the deuterium labeled Neratinib. Neratinib (HKI-272) is an orally available, irreversible tyrosine kinase inhibitor with IC50s of 59 nM and 92 nM for HER2 and EGFR , respectively.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

이름과 식별자

• 정식 스마일: CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CCN(C)C
• IUPAC Name: (E)-4-[bis(trideuteriomethyl)amino]-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]but-2-enamide
• InChIKey: JWNPDZNEKVCWMY-CJSPGLJTSA-N
• INCHI: 1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+/i2D3,3D3
• 이성체 SMILES: [2H]C([2H])([2H])N(C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=C(C=N2)C#N)NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)OCC)C([2H])([2H])[2H]
• 분자량: 563.08
• Reaxy-Rn: 23404860
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23404860&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Quinolines and derivatives
      • Subclass Aminoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-aminoquinolines
• Alternative Parents: Aminophenyl ethers Aniline and substituted anilines Phenoxy compounds N-arylamides Alkyl aryl ethers Aminopyridines and derivatives Chlorobenzenes Primary aromatic amines Aryl chlorides Heteroaromatic compounds Amino acids and derivatives Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Secondary amines Nitriles Hydrocarbon derivatives Organochlorides Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-aminoquinoline - Aminophenyl ether - Phenol ether - Phenoxy compound - N-arylamide - Aniline or substituted anilines - Halobenzene - Chlorobenzene - Alkyl aryl ether - Aminopyridine - Primary aromatic amine - Benzenoid - Pyridine - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Heteroaromatic compound - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Secondary amine - Carboxylic acid derivative - Ether - Carbonitrile - Nitrile - Organooxygen compound - Organic oxygen compound - Amine - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Cyanide - Organonitrogen compound - Organic oxide - Organohalogen compound - Organochloride - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
• 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

자주 묻는 질문

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 1259519-18-0, the molecular formula is C30H23D6ClN6O3, and the molecular weight is 563.08 g/mol. InChIKey JWNPDZNEKVCWMY-CJSPGLJTSA-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.