KHS101 hydrochloride - ≥99% , CAS No.1784282-12-7

CAS: 1784282-12-7 Cat. No.: K413367 Fórmula: C₁₈H₂₂ClN₅S Peso molecular: 339.463646 PubChem CID: 90488983

GRAU & PUREZA ≥99%

Synonyms

2,​4-​Pyrimidinediamine,N4-​(2-​methylpropyl)​-​N2-​[(2-​phenyl-​4-​thiazolyl)​methyl]​-​,hydrochloride (1:1)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

KHS101 hydrochloride KHS101 is a small-molecule inhibitor of TACC3 , which is a key component of centrosome-microtubule dynamic networks.

Targets

TACC3

In vitro

In two intracranial patient-derived xenograft tumor models in mice (glioblastoma multiforme and neural progenitor cell models), systemic administration of KHS101 reduced tumor growth and increased survival without discernible side effects. KHS101 crosses the blood-brain barrier (BBB) and selectively induces neuronal differentiation of hippocampal neural progenitor cells in vitro and in vivo. KHS101 treatment increases survival of glioblastoma multiforme xenograft tumor-bearing mice.

In vivo

In two intracranial patient-derived xenograft tumor models in mice (glioblastoma multiforme and neural progenitor cell models), systemic administration of KHS101 reduced tumor growth and increased survival without discernible side effects. KHS101 crosses the blood-brain barrier (BBB) and selectively induces neuronal differentiation of hippocampal neural progenitor cells in vitro and in vivo. KHS101 treatment increases survival of glioblastoma multiforme xenograft tumor-bearing mice.

Cell Research(from reference)

Cell lines：GBM cells 

Concentrations：7.5 μM 

Incubation Time：12 h 

Especificações

Sinónimos

2,​4-​Pyrimidinediamine,N4-​(2-​methylpropyl)​-​N2-​[(2-​phenyl-​4-​thiazolyl)​methyl]​-​,hydrochloride (1:1)

Especificações e pureza

≥99%

Mecanismos bioquímicos e fisiológicos

KHS101 is a small-molecule inhibitor of TACC3, which is a key component of centrosome-microtubule dynamic networks.

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.

Pureza

≥99%

Nomes e identificadores

Pubchem Sid

528773729

Sorrisos canónicos

CC(C)CNC1=NC(=NC=C1)NCC2=CSC(=N2)C3=CC=CC=C3.Cl

IUPAC Name

4-N-(2-methylpropyl)-2-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine;hydrochloride

InChIKey

INVQHPQJFRKGIO-UHFFFAOYSA-N

INCHI

1S/C18H21N5S.ClH/c1-13(2)10-20-16-8-9-19-18(23-16)21-11-15-12-24-17(22-15)14-6-4-3-5-7-14;/h3-9,12-13H,10-11H2,1-2H3,(H2,19,20,21,23);1H

SMILES isoméricas

CC(C)CNC1=NC(=NC=C1)NCC2=CSC(=N2)C3=CC=CC=C3.Cl

PubChem CID

90488983

Peso molecular

339.463646

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminopyrimidines and derivatives
• Alternative Parents: 2,4-disubstituted thiazoles Imidolactams Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Hydrochlorides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - 2,4-disubstituted 1,3-thiazole - Imidolactam - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Thiazole - Azole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 75 mg/mL (199.51 mM); Ethanol: 57 mg/mL (151.62 mM); Water: 3 mg/mL (7.98 mM)
• Sensibilidade: Moisture sensitive
• Peso molecular: 375.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 375.128 Da
• Monoisotopic Mass: 375.128 Da
• Topological Polar Surface Area: 91.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 361.000
• 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: 2

XLogP3