RUXOLITINIB PHOSPHATE

/static/temp/default.svg Search structure
Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII 436LRU32H5
Parent Compound: RUXOLITINIB

Structure

InChI Key JFMWPOCYMYGEDM-XFULWGLBSA-N
Smiles N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O
InChI
InChI=1S/C17H18N6.H3O4P/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;1-5(2,3)4/h6,8-12,15H,1-5H2,(H,19,20,21);(H3,1,2,3,4)/t15-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H21N6O4P
Molecular Weight 404.37
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

Mechanism of Action Action Reference
Tyrosine-protein kinase JAK1 inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 10-810 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 10-810 - - -

Target Conservation

Protein: Tyrosine-protein kinase JAK2
Description: Tyrosine-protein kinase JAK2
Organism : Homo sapiens
O60674 ENSG00000096968
Protein: Tyrosine-protein kinase JAK1
Description: Tyrosine-protein kinase JAK1
Organism : Homo sapiens
P23458 ENSG00000162434

Cross References

Resources Reference
ChEBI 66917
ChEMBL CHEMBL1795071
FDA SRS 436LRU32H5
KEGG D09959
PubChem 25127112
SureChEMBL SCHEMBL1369365
ZINC ZINC43207851
CONTENTS