Ceritinib dihydrochloride - ≥98% , CAS No.1380575-43-8

CAS: 1380575-43-8 Cat. No.: C413200 Summenformel: C₂₈H₃₈Cl₃N₅O₃S Molekulargewicht: 631.06 PubChem CID: 67973512

GRADE & PURITY ≥98%

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 -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

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

Spezifikationen & Reinheit

≥98%

Biochemische und physiologische Mechanismen

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

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Produkteigenschaften

ALogP

7.243

HBD-Zahl

3

Rotationsfähige Bindung

9

Namen und Kennungen

Pubchem Sid

488202108

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488202108

Kanonisches Lächeln

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

Isomere 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

Molekulargewicht

631.06

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro DMSO: 13 mg/mL (20.6 mM); Ethanol: 10 mg/mL (15.84 mM); Water: Insoluble
• Empfindlichkeit: Moisture sensitive
• DMSO (mg/ml) Maximale Löslichkeit: 13
• DMSO (mM) Maximale Löslichkeit: 20.6002598802016
• Wasser (mg/ml) Maximale Löslichkeit: ＜1
• Molekulargewicht: 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