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

CAS: 1784282-12-7 Cat. No.: K413367 分子式: C₁₈H₂₂ClN₅S 分子量: 339.463646 PubChem CID: 90488983

GRADE & PURITY ≥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

概要

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 

Specifications

同義語

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

仕様と純度

≥99%

生化学的・生理学的メカニズム

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

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥99%

名前と識別子

パブケム・シド

528773729

カノニカル・スマイル

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

異性体SMILES

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

PubChem CID

90488983

分子量

339.463646

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: 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)
• 感度: Moisture sensitive
• 分子量: 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