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R-932348 choline

CAT: 0931-T28496-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T28496-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1620142-65-5
Target
JAK, Interleukin, Others, Syk
Related Pathways
Chromatin/Epigenetic, Immunology/Inflammation, Stem Cells, Angiogenesis, JAK/STAT signaling, Others, Tyrosine Kinase/Adaptors
Bioactivity
R-932348 choline, a dual JAK/SYK inhibitor, is used potentially for treatment of dry eye disease.
Smiles
C[N+](C)(C)CCO.CCC(=O)[N-]S(=O)(=O)c1cc(Nc2ncc(F)c(Nc3ccc(OCC#C)cc3)n2)ccc1C
Molecular Formula
C28H35FN6O5S
Molecular Weight
586.68
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

R-348 choline salt
CAS Number1620142-65-5
PubChem CID121596578
IUPAC Name(1Z)-N-[5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylpropanimidate;2-hydroxyethyl(trimethyl)azanium
Molecular FormulaC28H35FN6O5S
Molecular Weight586.7
Topological Polar Surface Area157
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Heavy Atom Count41
Formal Charge0
Complexity881
SMILES
CC/C(=N/S(=O)(=O)C1=C(C=CC(=C1)NC2=NC=C(C(=N2)NC3=CC=C(C=C3)OCC#C)F)C)/[O-].C[N+](C)(C)CCO
InChI
InChI=1S/C23H22FN5O4S.C5H14NO/c1-4-12-33-18-10-8-16(9-11-18)26-22-19(24)14-25-23(28-22)27-17-7-6-15(3)20(13-17)34(31,32)29-21(30)5-2;1-6(2,3)4-5-7/h1,6-11,13-14H,5,12H2,2-3H3,(H,29,30)(H2,25,26,27,28);7H,4-5H2,1-3H3/q;+1/p-1
InChIKey
LVRVZPFTLOJOOC-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of R-348 choline salt
CAS: 1620142-65-5
CID: 121596578
Formula: C28H35FN6O5S
MW: 586.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight586.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Exact Mass586.23736757
Monoisotopic Mass586.23736757
Topological Polar Surface Area157 Ų
Heavy Atom Count41
Formal Charge0
Complexity881
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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