Baricitinib phosphate - ≥98% , CAS No.1187595-84-1

CAS: 1187595-84-1 Cat. No.: B413326 Molecular Weight: 469.41 EC Number: 112-584-5

GRADE & PURITY ≥98%

Synonyms

AC-35322 | DTXSID30657980 | INCB-028050 phosphate | XIB47S8NNB | A892930 | Baricitinib phosphate salt | Baricitinib?Phosphate | C71598 | Baricitinib (phosphate) | [1-(Ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl]acet

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Baricitinib phosphate (INCB-028050, LY-3009104) is a selectiveJAK1andJAK2inhibitor with IC50 of 5.9 nM and 5.7 nM, ~70 and ~10-fold selective versus JAK3 and Tyk2, no inhibition to c-Met and Chk2. Baricitinib is found to reduce or interrupt the passage of the virus into target cells and is used in the treatment research for COVID-19.

Targets

JAK2 (Cell-free assay); JAK1 (Cell-free assay); TYK2 (Cell-free assay); JAK3 (Cell-free assay) 5.7 nM; 5.9 nM; 53 nM; >400 nM

Specifications

Synonyms

AC-35322 | DTXSID30657980 | INCB-028050 phosphate | XIB47S8NNB | A892930 | Baricitinib phosphate salt | Baricitinib?Phosphate | C71598 | Baricitinib (phosphate) | [1-(Ethylsulfonyl)-3-[4-(7H-pyrrolo[2, 3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl]acet

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Baricitinib phosphate (INCB-028050, LY-3009104) is a selective JAK1 and JAK2 inhibitor with IC50 of 5.9 nM and 5.7 nM, ~70 and ~10-fold selective versus JAK3 and Tyk2, no inhibition to c-Met and Chk2. Baricitinib is found to reduce or interrupt the passag

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: 504770322
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770322
• Canonical Smiles: CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3.OP(=O)(O)O
• IUPAC Name: 2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;phosphoric acid
• InChIKey: FBPOWTFFUBBKBB-UHFFFAOYSA-N
• INCHI: 1S/C16H17N7O2S.H3O4P/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14;1-5(2,3)4/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20);(H3,1,2,3,4)
• Isomeric SMILES: CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3.OP(=O)(O)O
• Molecular Weight: 469.41
• Reaxy-Rn: 19470057
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19470057&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyrimidines
      • Subclass Pyrrolo[2,3-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyrimidines
• Subclass: Pyrrolo[2,3-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolo[2,3-d]pyrimidines
• Alternative Parents: Pyrimidines and pyrimidine derivatives Organosulfonamides Organic sulfonamides Organic phosphoric acids and derivatives Sulfonyls Pyrroles Pyrazoles Heteroaromatic compounds Azetidines Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - Organic phosphoric acid derivative - Organosulfonic acid amide - Organic sulfonic acid amide - Pyrimidine - Azole - Heteroaromatic compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrrole - Pyrazole - Azetidine - Carbonitrile - Nitrile - Azacycle - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions.
• 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: Solubility (25°C) In vitro DMSO: 94 mg/mL (200.25 mM)
• Molecular Weight: 469.400 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 469.093 Da
• Monoisotopic Mass: 469.093 Da
• Topological Polar Surface Area: 207.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 728.000
• 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: 2

XLogP3