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JAK1-IN-18

CAT: 0931-T212087-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T212087-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2459377-98-9
Target
JAK
Related Pathways
Angiogenesis, Tyrosine Kinase/Adaptors, JAK/STAT signaling, Chromatin/Epigenetic, Stem Cells
Bioactivity
JAK1-IN-18 (Example 2) is a selective JAK1 inhibitor with an IC50 value of 0.15 nM, demonstrating significantly greater inhibitory potency for JAK1 compared to JAK2 and JAK3. It significantly reduces inflammation in ulcerative colitis (UC) mouse models induced by DSS and Crohn's disease (CD) rat models induced by DNBS. JAK1-IN-18 is applicable for research into autoimmune diseases (such as inflammatory bowel disease), viral infections (such as hepatitis B virus infection), and cancers (such as hematologic malignancies) .
Smiles
N(C1=C2C(=NC=C1C(N)=O)NC=C2)N3C[C@@H](C(NCC(F)F)=O)CCC3
Molecular Formula
C16H20F2N6O2
Molecular Weight
366.37
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Embricitinib
CAS Number2459377-98-9
PubChem CID155032792
IUPAC Name4-[[(3S)-3-(2,2-difluoroethylcarbamoyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
Molecular FormulaC16H20F2N6O2
Molecular Weight366.37
XLogP1.6
Topological Polar Surface Area116
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count26
Formal Charge0
Complexity523
SMILES
C1C[C@@H](CN(C1)NC2=C3C=CNC3=NC=C2C(=O)N)C(=O)NCC(F)F
InChI
InChI=1S/C16H20F2N6O2/c17-12(18)7-22-16(26)9-2-1-5-24(8-9)23-13-10-3-4-20-15(10)21-6-11(13)14(19)25/h3-4,6,9,12H,1-2,5,7-8H2,(H2,19,25)(H,22,26)(H2,20,21,23)/t9-/m0/s1
InChIKey
WOWPHKPPVWFLPO-VIFPVBQESA-N
Chemical Structure
2D Structure
2D structure of Embricitinib
CAS: 2459377-98-9
CID: 155032792
Formula: C16H20F2N6O2
MW: 366.37
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.37
XLogP31.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass366.16158023
Monoisotopic Mass366.16158023
Topological Polar Surface Area116 Ų
Heavy Atom Count26
Formal Charge0
Complexity523
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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