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JAK1-IN-31

CAT: 1410-M11278Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1410-M11278Size:1 Each
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Description
JAK1-IN-31 is a potent and selective JAK1 inhibitor with Ki of 1.9 nM.
CAS Number
1315498-72-6
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
449.529
Molecular Formula
C23H23N5O3S
Notes
Research use only, not for human use.
Receptor
JAK

Chemical Information

Trans-4-(2-((R)-1-hydroxyethyl)-6-(phenylsulfonyl)imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclohexane-1-carbonitrile
CAS Number1315498-72-6
PubChem CID67347002
IUPAC Name4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile
Molecular FormulaC23H23N5O3S
Molecular Weight449.5
XLogP2.5
Topological Polar Surface Area122
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity824
SMILES
C[C@H](C1=NC2=CN=C3C(=C2N1C4CCC(CC4)C#N)C=CN3S(=O)(=O)C5=CC=CC=C5)O
InChI
InChI=1S/C23H23N5O3S/c1-15(29)22-26-20-14-25-23-19(21(20)28(22)17-9-7-16(13-24)8-10-17)11-12-27(23)32(30,31)18-5-3-2-4-6-18/h2-6,11-12,14-17,29H,7-10H2,1H3/t15-,16?,17?/m1/s1
InChIKey
UJIQDOPIAHWEAD-KLAILNCOSA-N
Chemical Structure
2D Structure
2D structure of Trans-4-(2-((R)-1-hydroxyethyl)-6-(phenylsulfonyl)imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)cyclohexane-1-carbonitrile
CAS: 1315498-72-6
CID: 67347002
Formula: C23H23N5O3S
MW: 449.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight449.5
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass449.15216079
Monoisotopic Mass449.15216079
Topological Polar Surface Area122 Ų
Heavy Atom Count32
Formal Charge0
Complexity824
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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