Ceritinib dihydrochloride - 10mM in DMSO , CAS No.1380575-43-8

CAS: 1380575-43-8 Cat. No.: C421439 Peso molecular: 631.06 PubChem CID: 67973512

GRADE & PURITY 10mM in DMSO

Synonyms

5-Chloro-n2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)pyrimidine-2,4-diamine 2HCl | Ceritinib dihydrochloride | LDK378 2HCl (Ceritinib) | UNII-08381UU98P | 2,4-Pyrimidinediamine, 5-chloro-N4-[2-[(1-methylethyl)sulfon

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Information

Ceritinib dihydrochloride Ceritinib (Zykadia, LDK378) dihydrochloride is a selective, orally bioavailable and ATP-competitive inhibitor of ALK with IC50 of 0.2 nM. Ceritinib dihydrochloride also inhibits InsR , IGF-1R and STK22D with IC50 of 7 nM, 8 nM and 23 nM, respectively. Ceritinib exhibits antitomor activity.

Targets

ALK (Cell-free assay); InsR (Cell-free assay); IGF-1R (Cell-free assay); STK22D (Cell-free assay)

;0.2 nM; 7 nM; 8 nM; 23 nM

Specifications

Sinónimos

5-Chloro-n2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)pyrimidine-2, 4-diamine 2HCl | Ceritinib dihydrochloride | LDK378 2HCl (Ceritinib) | UNII-08381UU98P | 2, 4-Pyrimidinediamine, 5-chloro-N4-[2-[(1-methylethyl)sulfon

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

Ceritinib (Zykadia, LDK378) dihydrochloride is a selective, orally bioavailable and ATP-competitive inhibitor of ALK with IC50 of 0.2 nM. Ceritinib dihydrochloride also inhibits InsR, IGF-1R and STK22D with IC50 of 7 nM, 8 nM and 23 nM, respectively. Ceri

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Propiedades del producto

• ALogP: 7.243
• Recuento HBD: 3
• Enlace rotable: 9

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl.Cl.Cl
• IUPAC Name: 5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;dihydrochloride
• InChIKey: WNCJOPLFICTLPT-UHFFFAOYSA-N
• INCHI: 1S/C28H36ClN5O3S.2ClH/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4;;/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34);2*1H
• Isómeros SMILES: CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl.Cl.Cl
• PubChem CID: 67973512
• Peso molecular: 631.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Phenoxy compounds Phenol ethers Halopyrimidines Alkyl aryl ethers Imidolactams Sulfonyls Heteroaromatic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Phenoxy compound - Phenol ether - Halopyrimidine - Alkyl aryl ether - Imidolactam - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Sulfonyl - Azacycle - Secondary amine - Ether - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• 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

Propiedades químicas y físicas

• DMSO (mg/ml) Solubilidad máxima: 13
• DMSO (mM) Solubilidad máxima: 20.6002598802016
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 631.100 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 629.176 Da
• Monoisotopic Mass: 629.176 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 835.000
• 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