Autophinib - ≥98%(HPLC) , CAS No.1644443-47-9

CAS: 1644443-47-9 Cat. No.: A286631 Molecular Weight: 346.73

GRADE & PURITY ≥98%(HPLC)

Synonyms

6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenoxy)pyrimidin-4-amine | 6-Chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenoxy)-4-pyrimidinamine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenoxy)pyrimidin-4-amine | 6-Chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenoxy)-4-pyrimidinamine

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent VPS34 inhibitor (IC50= 19 nM). Inhibits starvation- andRapamycin-induced autophagy (IC50values = 40 and 90 nM, 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%(HPLC)

Names and Identifiers

• Pubchem Sid: 504773057
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773057
• Canonical Smiles: CC1=CC(=NN1)NC2=CC(=NC(=N2)OC3=CC=C(C=C3)[N+](=O)[O-])Cl
• IUPAC Name: 6-chloro-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-nitrophenoxy)pyrimidin-4-amine
• InChIKey: CEUMAXLRGBKFQP-UHFFFAOYSA-N
• INCHI: 1S/C14H11ClN6O3/c1-8-6-13(20-19-8)17-12-7-11(15)16-14(18-12)24-10-4-2-9(3-5-10)21(22)23/h2-7H,1H3,(H2,16,17,18,19,20)
• Isomeric SMILES: CC1=CC(=NN1)NC2=CC(=NC(=N2)OC3=CC=C(C=C3)[N+](=O)[O-])Cl
• Molecular Weight: 346.73
• Reaxy-Rn: 28537377
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28537377&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Phenol ethers Nitroaromatic compounds Halopyrimidines Imidolactams Pyrazoles Heteroaromatic compounds Amidrazones Secondary amines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrazones Ethers Azacyclic compounds Amidines Organopnictogen compounds Organochlorides Organic zwitterions Organic oxoanionic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Phenol ether - Halopyrimidine - Imidolactam - Pyrimidine - Heteroaromatic compound - Pyrazole - Azole - Organic nitro compound - C-nitro compound - Carboxylic acid amidrazone - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - 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 - Organochloride - Organic hyponitrite - Organohalogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

Associated Targets(Human)

PIK3C3 Tchem Phosphatidylinositol 3-kinase catalytic subunit type 3 (1 Activities)

Discover Target: PIK3C3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 6.93, Max Conc. mM: 20
• Molecular Weight: 346.730 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 346.058 Da
• Monoisotopic Mass: 346.058 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 431.000
• 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