RUXOLITINIB

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC L01EJ01
UNII 82S8X8XX8H
EPA CompTox DTXSID10240930

Structure

InChI Key HFNKQEVNSGCOJV-OAHLLOKOSA-N
Smiles N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChI
InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H18N6
Molecular Weight 306.37
AlogP 3.47
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 83.18
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase ROCK subfamily
- - 52-60 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase GRK family AGC protein kinase GRK subfamily
- - 540-730 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase MAST family
- - 520 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC eta subfamily
- - 530 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKG family
- - 690 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase MSK subfamily
- - 140-340 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase RSK subfamily
- - 120-150 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase MARK subfamily
- - 660 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase NuaK subfamily
- - 320 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family
- - 120-470 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK2 family
- - 46-310 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase DAPK family
- - 72-97 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase DCAMK1 family
- - 68-760 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MAPKAPK family CAMK protein kinase MNK subfamily
- - 200 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MLCK family
- - 360 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RSKb family CAMK protein kinase MSKb subfamily
- - 140-340 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RSKb family CAMK protein kinase RSKb subfamily
- - 120-150 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CLK family
- - 460-460 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase DYRK family CMGC protein kinase Dyrk1 subfamily
- - 910 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NAK family
- - 99-490 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PLK family
- - 130-710 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase TTK family
- - 480 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase ULK family
- - 190-300 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE11 family STE protein kinase MEKK2
- - 41-150 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE11 family
- - 41-150 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase TAO subfamily
- - 310-590 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- - 470 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Alk family
- - 440 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
10-24 0.056-818 0.036-28.2 0.09-3.22 78.5-99
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
10-186 0.056-818 0.036-28.2 0.09-3.22 78.5-99
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- - 190-720 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Trk family
- - 330-360 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase IRAK family
- - 290 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase LRRK family
- - 90-290 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase TAK1 subfamily
- - 730 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RIPK family
- - 390 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 2 subfamily
- - 930 - -
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- 15 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
10-24 0.056-818 28.2-460 0.1-3.2 16.6-99
Mus musculus
186 126 - - -

Cross References

Resources Reference
ChEBI 66919
ChEMBL CHEMBL1789941
DrugBank DB08877
DrugCentral 4190
FDA SRS 82S8X8XX8H
Guide to Pharmacology 5688
PDB RXT
PharmGKB PA166123386
PubChem 25126798
SureChEMBL SCHEMBL16546708
ZINC ZINC000043207851
CONTENTS