PEFICITINIB

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Synonyms
Status
Molecule Category Free-form
UNII HPH1166CKX

Structure

InChI Key DREIJXJRTLTGJC-ZLBJMMTISA-N
Smiles NC(=O)c1cnc2[nH]ccc2c1N[C@@H]1[C@@H]2CC3C[C@H]1C[C@@](O)(C3)C2
InChI
InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)/t9?,10-,11+,14-,18-

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H22N4O2
Molecular Weight 326.4
AlogP 2.01
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 104.03
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

Pharmacology

Mechanism of Action Action Reference
Janus Kinase (JAK) inhibitor INHIBITOR PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 0.71-5 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 0.71-5 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.71-5 - - -

Target Conservation

Protein: Janus Kinase (JAK)
Description: Tyrosine-protein kinase JAK2
Organism : Homo sapiens
O60674 ENSG00000096968
Protein: Janus Kinase (JAK)
Description: Tyrosine-protein kinase JAK1
Organism : Homo sapiens
P23458 ENSG00000162434
Protein: Janus Kinase (JAK)
Description: Non-receptor tyrosine-protein kinase TYK2
Organism : Homo sapiens
P29597 ENSG00000105397

Cross References

Resources Reference
ChEMBL CHEMBL3137308
FDA SRS HPH1166CKX
Guide to Pharmacology 8315
SureChEMBL SCHEMBL4447032
ZINC ZINC000103297953
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