Centrinone - ≥98%(HPLC) , CAS No.1798871-30-3

CAS: 1798871-30-3 Cat. No.: C286697 Formule: C₂₆H₂₅F₂N₇O₆S₂ Poids moléculaire: 633.65

GRADE & PURITY ≥98%(HPLC)

Synonyms

2-[[2-Fluoro-4-[[(2-fluoro-3-nitrophenyl)methyl]sulfonyl]phenyl]thio]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-morpholinyl)-4-pyrimidinamine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

2-[[2-Fluoro-4-[[(2-fluoro-3-nitrophenyl)methyl]sulfonyl]phenyl]thio]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-morpholinyl)-4-pyrimidinamine

Spécifications et pureté

≥98%(HPLC)

Mécanismes biochimiques et physiologiques

High affinity and selective PLK4 inhibitor (Ki= 0.16 nM). Exhibits >1000-fold selectivity for PLK4 over Aurora A and Aurora B. Depletes centriole and centrosome levelsin vitro. Induces cell cycle arrest in normal human cell lines in a p53-dependent manner

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%(HPLC)

Noms et identifiants

Pubchem Sid

528763899

Sourires canoniques

CC1=CC(=NN1)NC2=C(C(=NC(=N2)SC3=C(C=C(C=C3)S(=O)(=O)CC4=C(C(=CC=C4)[N+](=O)[O-])F)F)N5CCOCC5)OC

IUPAC Name

2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine

InChIKey

HHJSKDRCUMVWKF-UHFFFAOYSA-N

INCHI

1S/C26H25F2N7O6S2/c1-15-12-21(33-32-15)29-24-23(40-2)25(34-8-10-41-11-9-34)31-26(30-24)42-20-7-6-17(13-18(20)27)43(38,39)14-16-4-3-5-19(22(16)28)35(36)37/h3-7,12-13H,8-11,14H2,1-2H3,(H2,29,30,31,32,33)

Isomères SMILES

CC1=CC(=NN1)NC2=C(C(=NC(=N2)SC3=C(C=C(C=C3)S(=O)(=O)CC4=C(C(=CC=C4)[N+](=O)[O-])F)F)N5CCOCC5)OC

Poids moléculaire

633.65

Reaxy-Rn

30459758

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30459758&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Classe Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Benzenesulfonyl compounds Nitrobenzenes Thiophenol ethers Dialkylarylamines Nitroaromatic compounds Alkyl aryl ethers Aminopyrimidines and derivatives Fluorobenzenes Imidolactams Aryl fluorides Morpholines Pyrazoles Heteroaromatic compounds Sulfones Sulfenyl compounds Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Dialkyl ethers Organic oxoazanium compounds Organic zwitterions Organic salts Organofluorides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diarylthioether - Benzenesulfonyl group - Nitrobenzene - Nitroaromatic compound - Thiophenol ether - Dialkylarylamine - Alkyl aryl ether - Aminopyrimidine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Morpholine - Oxazinane - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Pyrazole - Sulfone - Sulfonyl - Azole - Organic nitro compound - C-nitro compound - Azacycle - Sulfenyl compound - Organoheterocyclic compound - Oxacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Dialkyl ether - Ether - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic salt - Organic nitrogen compound - Amine - Organic zwitterion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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

Cibles associées (humaines)

AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)

Discover Target: AURKB

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

AURKC Tchem Serine/threonine-protein kinase Aurora-C (1780 Activities)

Discover Target: AURKC

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

PLK4 Tchem Serine/threonine-protein kinase PLK4 (1882 Activities)

Discover Target: PLK4

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

BT-474 (2113 Activities)

Explore this target

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

K562 (73714 Activities)

Explore this target

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

MCF7 (126967 Activities)

Explore this target

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 31.68, Max Conc. mM: 50
• Poids moléculaire: 633.700 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 9
• Exact Mass: 633.128 Da
• Monoisotopic Mass: 633.128 Da
• Topological Polar Surface Area: 202.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1040.000
• 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