SNX-2112 (PF-04928473) - ≥98% , CAS No.908112-43-6

CAS: 908112-43-6 Cat. No.: S127510 Molecular Weight: 464.48 PubChem CID: 24772860

GRADE & PURITY ≥98%

Synonyms

HMS3656P07 | Q27461098 | BCP0726000309 | 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide | AKOS027270068 | 4-(6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)-2-(((1r,4r)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

HMS3656P07 | Q27461098 | BCP0726000309 | 4-[6, 6-dimethyl-4-oxo-3-(trifluoromethyl)-5, 7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide | AKOS027270068 | 4-(6, 6-dimethyl-4-oxo-3-(trifluoromethyl)-4, 5, 6, 7-tetrahydro-1H-indazol-1-yl)-2-(((1r, 4r)

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

SNX-2112 is a potent synthetic heat shock protein 90 inhibitor with an IC50 of 0.92 μM for K562 cells.Potent selective Hsp90 inhibitor.\xa0Binds to the ATP pocket of\xa0Hsp90 alpha\xa0and\xa0Hsp90 beta.\xa0Studies demonstates that SNX-2112 can exhibit

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.

Note

Refer to SDS for further information Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504769817
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769817
• Canonical Smiles: CC1(CC2=C(C(=O)C1)C(=NN2C3=CC(=C(C=C3)C(=O)N)NC4CCC(CC4)O)C(F)(F)F)C
• IUPAC Name: 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide
• InChIKey: ZFVRYNYOPQZKDG-UHFFFAOYSA-N
• INCHI: 1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)
• Isomeric SMILES: CC1(CC2=C(C(=O)C1)C(=NN2C3=CC(=C(C=C3)C(=O)N)NC4CCC(CC4)O)C(F)(F)F)C
• PubChem CID: 24772860
• Molecular Weight: 464.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Anthranilamides 2-aminobenzamides Phenylalkylamines Benzoyl derivatives Aryl alkyl ketones Aniline and substituted anilines Secondary alkylarylamines Cyclohexylamines Cyclohexanols Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Cyclic alcohols and derivatives Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Anthranilamide - 2-aminobenzamide - Aminobenzoic acid or derivatives - Aminobenzamide - Benzoic acid or derivatives - Benzamide - Phenylalkylamine - Aniline or substituted anilines - Aryl alkyl ketone - Aryl ketone - Benzoyl - Secondary aliphatic/aromatic amine - Cyclohexylamine - Cyclohexanol - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Cyclic alcohol - Secondary alcohol - Primary carboxylic acid amide - Ketone - Carboxamide group - Amino acid or derivatives - Azacycle - Secondary amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole 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: DMSO 93 mg/mL Water <1 mg/mL Ethanol 1 mg/mL
• Molecular Weight: 464.500 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 464.204 Da
• Monoisotopic Mass: 464.204 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 754.000
• 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

References

1. Jingqi Li, Qi Zhang, Yutong Chen, Chengyu Lu, Yongbin Tong.  (2023)  Pharmacokinetics, Tissue Distribution and Excretion of Demethyleneberberine, a Metabolite of Berberine, in Rats and Mice.  MOLECULES,  28  (23): (7725).  [PMID:38067456] [10.3390/molecules28237725]