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Baricitinib (LY3009104)

CAT: 0957-S2851-10mgSize: 10 mgDry Ice: YesHazardous: No
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CAT#:0957-S2851-10mgSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1187594-09-7
Synonyms
INCB028050, LY3009104
Target
JAK
Applications
Angiogenesis
Smiles
CCS (=O) (=O) N1CC (C1) (CC#N) N2C=C (C=N2) C3=C4C=CNC4=NC=N3
Molecular Formula
C16H17N7O2S
Additionnal Information
Baricitinib is a selective JAK1 and JAK2 inhibitor with IC50 of 5.9 nM and 5.7 nM in cell-free assays, ~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. Phase 3.
Storage Conditions
2 years -80 in solvent

Chemical Information

Baricitinib

Baricitinib is a pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine substituted by a 1-[3-(cyanomethyl)-1-(ethanesulfonyl)azetidin-3-yl]-1H-pyrazol-4-yl group at position 5. It is an FDA approved selective Janus Kinase 1 and 2 (JAK1 and JAK2) inhibitor used for the treatment of rheumatoid arthritis. It has a role as an antiviral agent, an immunosuppressive agent, an antirheumatic drug, an anti-inflammatory agent and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a nitrile, a member of pyrazoles, a sulfonamide, a pyrrolopyrimidine and a member of azetidines.

CAS Number1187594-09-7
PubChem CID44205240
IUPAC Name2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
Molecular FormulaC16H17N7O2S
Molecular Weight371.4
XLogP-0.5
Topological Polar Surface Area129
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity678
SMILES
CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3
InChI
InChI=1S/C16H17N7O2S/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/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
InChIKey
XUZMWHLSFXCVMG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Baricitinib
CAS: 1187594-09-7
CID: 44205240
Formula: C16H17N7O2S
MW: 371.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight371.4
XLogP3-0.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass371.11644398
Monoisotopic Mass371.11644398
Topological Polar Surface Area129 Ų
Heavy Atom Count26
Formal Charge0
Complexity678
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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