PACRITINIB

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Synonyms
Status
Molecule Category Free-form
UNII G22N65IL3O

Structure

InChI Key HWXVIOGONBBTBY-ONEGZZNKSA-N
Smiles C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
InChI
InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H32N4O3
Molecular Weight 472.59
AlogP 4.96
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 68.74
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
Tyrosine-protein kinase JAK2 inhibitor INHIBITOR PubMed PubMed PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- - - - 20
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - - 20
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 1-520 - - 92
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 1-520 - - 92
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 6-23 - - 83-96
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1-915.7 - - 20-96

Target Conservation

Protein: Tyrosine-protein kinase JAK2
Description: Tyrosine-protein kinase JAK2
Organism : Homo sapiens
O60674 ENSG00000096968
Protein: Tyrosine-protein kinase receptor FLT3
Description: Receptor-type tyrosine-protein kinase FLT3
Organism : Homo sapiens
P36888 ENSG00000122025

Cross References

Resources Reference
ChEMBL CHEMBL2035187
DrugBank DB11697
FDA SRS G22N65IL3O
Guide to Pharmacology 7793
PDB 6T3
PubChem 46216796
SureChEMBL SCHEMBL1108221
ZINC ZINC000043153645
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