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JAK3/BTK-IN-7

CAT: 0013-GTR19235083-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19235083-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
XL-12 (JAK3/BTK-IN-7) is a potent dual inhibitor of JAK3 (IC50=2 nM) and BTK (IC50=14 nM) . It is a research tool for investigating autoimmune and inflammatory diseases, including rheumatoid arthritis, in both cellular and animal models.
CAS Number
2844387-16-0
Field of Research
Cardiovascular Research, Cell Biology, Epigenetics & Chromatin, Signal Transduction, Stem Cell & Developmental Biology
Smiles
NC1=C2C (=NN (C2=NC=N1) [C@H]3CN (C (C=C) =O) CCC3) C4=C5C (=C (NC (=O) C6=CC=C (N (C) C) C=C6) C=C4) OCO5
Molecular Formula
C29H30N8O4
Molecular Weight
554.6
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Jak3/btk-IN-7
CAS Number2844387-16-0
PubChem CID170453380
IUPAC NameN-[7-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzodioxol-4-yl]-4-(dimethylamino)benzamide
Molecular FormulaC29H30N8O4
Molecular Weight554.6
XLogP2.8
Topological Polar Surface Area141
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count41
Formal Charge0
Complexity961
SMILES
CN(C)C1=CC=C(C=C1)C(=O)NC2=C3C(=C(C=C2)C4=NN(C5=NC=NC(=C45)N)[C@@H]6CCCN(C6)C(=O)C=C)OCO3
InChI
InChI=1S/C29H30N8O4/c1-4-22(38)36-13-5-6-19(14-36)37-28-23(27(30)31-15-32-28)24(34-37)20-11-12-21(26-25(20)40-16-41-26)33-29(39)17-7-9-18(10-8-17)35(2)3/h4,7-12,15,19H,1,5-6,13-14,16H2,2-3H3,(H,33,39)(H2,30,31,32)/t19-/m1/s1
InChIKey
XLTSMXXGRIGBEL-LJQANCHMSA-N
Chemical Structure
2D Structure
2D structure of Jak3/btk-IN-7
CAS: 2844387-16-0
CID: 170453380
Formula: C29H30N8O4
MW: 554.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight554.6
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass554.23900147
Monoisotopic Mass554.23900147
Topological Polar Surface Area141 Ų
Heavy Atom Count41
Formal Charge0
Complexity961
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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