ROPSACITINIB

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Synonyms
Status
Molecule Category Free-form
UNII HY5SOV7O0Q

Structure

InChI Key XPLZTJWZDBFWDE-OYOVHJISSA-N
Smiles Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1
InChI
InChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3/t14-,20-

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H17N9
Molecular Weight 383.42
AlogP 2.54
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 4.0
Polar Surface Area 113.41
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
Tyrosine-protein kinase TYK2 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 15-566 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 15-566 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 15-566 - - -

Target Conservation

Protein: Tyrosine-protein kinase TYK2
Description: Non-receptor tyrosine-protein kinase TYK2
Organism : Homo sapiens
P29597 ENSG00000105397

Cross References

Resources Reference
ChEMBL CHEMBL4459585
FDA SRS HY5SOV7O0Q
PDB UWM
SureChEMBL SCHEMBL19253420
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