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JAK-STAT-IN-1

CAT: 0804-HY-128450-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-128450-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
JAK-STAT-IN-1 (compound 1) is a selective JAK-STAT inhibitor. JAK-STAT-IN-1 can be used for the research of autoimmune disorder[1].
CAS Number
1236666-76-4
UNSPSC
12352005
Target
JAK; STAT
Type
Reference compound
Related Pathways
Epigenetics; JAK/STAT Signaling; Protein Tyrosine Kinase/RTK; Stem Cell/Wnt
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/jak-stat-in-1.html
Solubility
10 mM in DMSO
Smiles
O=C1OC2=CC=C(NC3=NC(NC4=CC(C)=C(C)C(C)=C4)=NC=C3C)C=C2N1
Molecular Formula
C21H21N5O2
Molecular Weight
375.42
References & Citations
[1]Llinas A , et al. Derisking Development by a Cocrystallization Screen of a Novel Selective Inhaled JAK-STAT inhibitor[J].Crystal Growth And Design, 2019, 19 (1) :403-414.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

2(3H)-Benzoxazolone, 5-[[5-methyl-2-[(3,4,5-trimethylphenyl)amino]-4-pyrimidinyl]amino]-
CAS Number1236666-76-4
PubChem CID58071391
IUPAC Name5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
Molecular FormulaC21H21N5O2
Molecular Weight375.4
XLogP4.6
Topological Polar Surface Area88.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity549
SMILES
CC1=CC(=CC(=C1C)C)NC2=NC=C(C(=N2)NC3=CC4=C(C=C3)OC(=O)N4)C
InChI
InChI=1S/C21H21N5O2/c1-11-7-16(8-12(2)14(11)4)24-20-22-10-13(3)19(26-20)23-15-5-6-18-17(9-15)25-21(27)28-18/h5-10H,1-4H3,(H,25,27)(H2,22,23,24,26)
InChIKey
OQGHGKFTKWEBSK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2(3H)-Benzoxazolone, 5-[[5-methyl-2-[(3,4,5-trimethylphenyl)amino]-4-pyrimidinyl]amino]-
CAS: 1236666-76-4
CID: 58071391
Formula: C21H21N5O2
MW: 375.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight375.4
XLogP34.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass375.16952493
Monoisotopic Mass375.16952493
Topological Polar Surface Area88.2 Ų
Heavy Atom Count28
Formal Charge0
Complexity549
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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