N3PT - ≥98% , CAS No.13860-66-7

CAS: 13860-66-7 Cat. No.: N124910 분자식: C₁₃H₁₉Cl₂N₃OS 분자량: 336.28 PubChem CID: 66970987

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

Description:
IC50 Value: 22 nM(Apo-TK) ; 26 nM (EC50, Cellular TK) [1]
N3PT is a potent and selective TK inhibitor both in vitro and in vivo.
in vitro:  N3PT inhibits transketolase activity in a cell based assay. Compe

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

정식 스마일

CC1=NC(=C(C=C1)C[N+]2=CSC(=C2C)CCO)N.Cl.[Cl-]

IUPAC Name

2-[3-[(2-amino-6-methylpyridin-3-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride

InChIKey

ZLGKCAQWOASSTP-UHFFFAOYSA-M

INCHI

1S/C13H18N3OS.2ClH/c1-9-3-4-11(13(14)15-9)7-16-8-18-12(5-6-17)10(16)2;;/h3-4,8,17H,5-7H2,1-2H3,(H2,14,15);2*1H/q+1;;/p-1

이성체 SMILES

CC1=NC(=C(C=C1)C[N+]2=CSC(=C2C)CCO)N.Cl.[Cl-]

PubChem CID

66970987

분자량

336.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Pyridines and derivatives
• Subclass: Aminopyridines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminopyridines and derivatives
• Alternative Parents: Methylpyridines 4,5-disubstituted thiazoles Imidolactams Heteroaromatic compounds Azacyclic compounds Primary amines Primary alcohols Organic chloride salts Hydrochlorides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4,5-disubstituted 1,3-thiazole - Aminopyridine - Methylpyridine - Imidolactam - Azole - Heteroaromatic compound - Thiazole - Azacycle - Organic chloride salt - Organic salt - Organic nitrogen compound - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Alcohol - Hydrochloride - Organic cation - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.
• 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

화학 및 물리적 특성

• 용해성: 25°C: DMSO
• 분자량: 336.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 335.063 Da
• Monoisotopic Mass: 335.063 Da
• Topological Polar Surface Area: 91.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 267.000
• 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: 3

XLogP3