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TCS 21311

CAT: 0931-T17019-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T17019-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1260181-14-3
Target
JAK, GSK-3, PKC
Related Pathways
PI3K/Akt/mTOR signaling, Tyrosine Kinase/Adaptors, JAK/STAT signaling, Cytoskeletal Signaling, Chromatin/Epigenetic, Angiogenesis, Stem Cells
Purity
0.9939
Bioactivity
TCS 21311 (NIBR3049) is an effective and highly selective inhibitor of JAK3 (IC50: 8 nM) . TCS 21311 inhibits PKCα, PKCθ, and GSK3β (IC50s: 13, 68, and 3 nM, respectively) . It displays >100-fold selectivity over JAK1, JAK2, and TYK2.
Smiles
CC(C)(O)C(=O)N1CCN(CC1)c1ccc(c(c1)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12)C(F)(F)F
Molecular Formula
C27H25F3N4O4
Molecular Weight
526.51
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-(5-(4-(2-hydroxy-2-methylpropionyl)piperazin-1-yl)-2-trifluoromethylphenyl)-4-(1H-indol-3-yl)pyrrole-2,5-dione

structure in first source

CAS Number1260181-14-3
PubChem CID50925411
IUPAC Name3-[5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
Molecular FormulaC27H25F3N4O4
Molecular Weight526.5
XLogP2.9
Topological Polar Surface Area106
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count38
Formal Charge0
Complexity1000
SMILES
CC(C)(C(=O)N1CCN(CC1)C2=CC(=C(C=C2)C(F)(F)F)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54)O
InChI
InChI=1S/C27H25F3N4O4/c1-26(2,38)25(37)34-11-9-33(10-12-34)15-7-8-19(27(28,29)30)17(13-15)21-22(24(36)32-23(21)35)18-14-31-20-6-4-3-5-16(18)20/h3-8,13-14,31,38H,9-12H2,1-2H3,(H,32,35,36)
InChIKey
CLGRAWDGLMENOD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(5-(4-(2-hydroxy-2-methylpropionyl)piperazin-1-yl)-2-trifluoromethylphenyl)-4-(1H-indol-3-yl)pyrrole-2,5-dione
CAS: 1260181-14-3
CID: 50925411
Formula: C27H25F3N4O4
MW: 526.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight526.5
XLogP32.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass526.18278978
Monoisotopic Mass526.18278978
Topological Polar Surface Area106 Ų
Heavy Atom Count38
Formal Charge0
Complexity1000
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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