CZC-54252 - ≥98% , CAS No.1191911-27-9

CAS: 1191911-27-9 Cat. No.: C413507 Molecular Weight: 504.99

GRADE & PURITY ≥98%

Synonyms

DTXSID501110376 | N-(2-((5-Chloro-2-((2-methoxy-4-morpholinophenyl)amino)pyrimidin-4-yl)amino)phenyl)methanesulfonamide | CHEBI:78414 | BDBM538130 | n-(2-(5-chloro-2-(2-methoxy-4-morpholinophenylamino)pyrimidin-4-ylamino)phenyl)methanesulfonamide | EX-A22

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

CZC-54252 CZC-54252 is a potent and selective LRRK2 inhibitor with IC50s of 1.28 nM and 1.85 nM for human wild type LRRK2 and G2019S LRRK2, respectively.

Targets

LRRK2 (WT) (Cell-free assay); LRRK2 (G2019S) (Cell-free assay) 1.28 nM; 1.85 nM

Specifications

Synonyms

DTXSID501110376 | N-(2-((5-Chloro-2-((2-methoxy-4-morpholinophenyl)amino)pyrimidin-4-yl)amino)phenyl)methanesulfonamide | CHEBI:78414 | BDBM538130 | n-(2-(5-chloro-2-(2-methoxy-4-morpholinophenylamino)pyrimidin-4-ylamino)phenyl)methanesulfonamide | EX-A22

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

CZC-54252 is a potent and selective LRRK2 inhibitor with IC50s of 1.28 nM and 1.85 nM for human wild type LRRK2 and G2019S LRRK2, respectively.

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%

Names and Identifiers

• Pubchem Sid: 488200986
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200986
• Canonical Smiles: COC1=C(C=CC(=C1)N2CCOCC2)NC3=NC=C(C(=N3)NC4=CC=CC=C4NS(=O)(=O)C)Cl
• IUPAC Name: N-[2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
• InChIKey: CLGWUCNXOBLWFM-UHFFFAOYSA-N
• INCHI: 1S/C22H25ClN6O4S/c1-32-20-13-15(29-9-11-33-12-10-29)7-8-19(20)26-22-24-14-16(23)21(27-22)25-17-5-3-4-6-18(17)28-34(2,30)31/h3-8,13-14,28H,9-12H2,1-2H3,(H2,24,25,26,27)
• Isomeric SMILES: COC1=C(C=CC(=C1)N2CCOCC2)NC3=NC=C(C(=N3)NC4=CC=CC=C4NS(=O)(=O)C)Cl
• Molecular Weight: 504.99
• Reaxy-Rn: 19687577
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19687577&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Sulfanilides Aminophenyl ethers Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes Dialkylarylamines Alkyl aryl ethers Aminopyrimidines and derivatives Halopyrimidines Organosulfonamides Organic sulfonamides Imidolactams Aryl chlorides Aminosulfonyl compounds Heteroaromatic compounds Secondary amines Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives Organopnictogen compounds Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Sulfanilide - Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Tertiary aliphatic/aromatic amine - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - Alkyl aryl ether - Aminopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Organic sulfonic acid amide - Organosulfonic acid amide - Benzenoid - Imidolactam - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Organosulfonic acid or derivatives - Tertiary amine - Oxacycle - Secondary amine - Azacycle - Dialkyl ether - Ether - Organic oxygen compound - Organohalogen compound - Organic oxide - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organopnictogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• External Descriptors: aromatic ether - aminopyrimidine - sulfonamide - organochlorine compound - secondary amino compound - morpholines

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (198.02 mM); Water: Insoluble; Ethanol: Insoluble
• Molecular Weight: 505.000 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 504.135 Da
• Monoisotopic Mass: 504.135 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 737.000
• 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: 1