Centrinone B - ≥98%(HPLC) , CAS No.1798871-31-4

CAS: 1798871-31-4 Cat. No.: C288850 Formula: C₂₇H₂₇F₂N₇O₅S₂ Molecular Weight: 631.67

GRADE & PURITY ≥98%(HPLC)

Synonyms

Centrinone-B | LCR 323 | SCHEMBL18154657 | LCR-323 | F85344 | 2-[[2-Fluoro-4-[[(2-fluoro-3-nitrophenyl)methyl]sulfonyl]phenyl]thio]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-(1-piperidinyl)-4-pyrimidinamine | 1798871-31-4 | DTXSID201100833 | A919783 | AKOS

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Centrinone-B | LCR 323 | SCHEMBL18154657 | LCR-323 | F85344 | 2-[[2-Fluoro-4-[[(2-fluoro-3-nitrophenyl)methyl]sulfonyl]phenyl]thio]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-(1-piperidinyl)-4-pyrimidinamine | 1798871-31-4 | DTXSID201100833 | A919783 | AKOS

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

High affinity and selective PLK4 inhibitor (Ki= 0.6 nM). Exhibits >2000-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.

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%(HPLC)

Names and Identifiers

Canonical 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)N5CCCCC5)OC

IUPAC Name

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

InChIKey

UPZNTUYHCRQOIQ-UHFFFAOYSA-N

INCHI

1S/C27H27F2N7O5S2/c1-16-13-22(34-33-16)30-25-24(41-2)26(35-11-4-3-5-12-35)32-27(31-25)42-21-10-9-18(14-19(21)28)43(39,40)15-17-7-6-8-20(23(17)29)36(37)38/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H2,30,31,32,33,34)

Isomeric 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)N5CCCCC5)OC

Molecular Weight

631.67

Reaxy-Rn

30459899

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30459899&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Nitrobenzenes Thiophenol ethers Nitroaromatic compounds Dialkylarylamines Fluorobenzenes Aminopyrimidines and derivatives Alkyl aryl ethers Piperidines Imidolactams Sulfones Pyrazoles Heteroaromatic compounds Amidrazones Vinyl fluorides Sulfenyl compounds Secondary amines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrazones Fluoroalkenes Carboximidamides Azacyclic compounds Amidines Organopnictogen compounds Organofluorides Organic zwitterions Organic oxoanionic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diarylthioether - Nitrobenzene - Nitroaromatic compound - Dialkylarylamine - Thiophenol ether - Tertiary aliphatic/aromatic amine - Halobenzene - Fluorobenzene - Aminopyrimidine - Alkyl aryl ether - Imidolactam - Benzenoid - Pyrimidine - Piperidine - Monocyclic benzene moiety - Heteroaromatic compound - Sulfonyl - Sulfone - Pyrazole - Azole - Organic nitro compound - Tertiary amine - C-nitro compound - Carboxylic acid amidrazone - Azacycle - Fluoroalkene - Haloalkene - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Sulfenyl compound - Carboximidamide - Vinyl halide - Vinyl fluoride - Secondary amine - Organic oxoazanium - Hydrazone - Ether - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic hyponitrite - Organohalogen compound - Amine - 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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 31.58, Max Conc. mM: 50
• Molecular Weight: 631.700 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 9
• Exact Mass: 631.148 Da
• Monoisotopic Mass: 631.148 Da
• Topological Polar Surface Area: 193.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1030.000
• 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