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

CAS: 1380575-43-8 Cat. No.: C413200 Molecular Weight: 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

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

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

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

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Product Properties

• ALogP: 7.243
• HBD Count: 3
• Rotatable Bond: 9

Names and Identifiers

• Pubchem Sid: 488202108
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202108
• Canonical 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
• 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
• Isomeric 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
• Molecular Weight: 631.06

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 13 mg/mL (20.6 mM); Ethanol: 10 mg/mL (15.84 mM); Water: Insoluble
• Sensitivity: Moisture sensitive
• DMSO(mg / mL) Max Solubility: 13
• DMSO(mM) Max Solubility: 20.6002598802016
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 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