Structure

InChI Key MPYACSQFXVMWNO-UHFFFAOYSA-N
Smiles CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1
InChI
InChI=1S/C22H23N5O2/c1-22(2)12-26(13-22)20(29)16-10-6-14(7-11-16)17-4-3-5-18-23-21(25-27(17)18)24-19(28)15-8-9-15/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,24,25,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23N5O2
Molecular Weight 389.46
AlogP 3.23
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 79.6
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
Tyrosine-protein kinase JAK1 inhibitor INHIBITOR Other PubMed

Target Conservation

Protein: Tyrosine-protein kinase JAK1

Description: Tyrosine-protein kinase JAK1

Organism : Homo sapiens

P23458 ENSG00000162434

Cross References

Resources Reference
ChEMBL CHEMBL3301606
FDA SRS 3V7GQ1260K
Guide to Pharmacology 9697
SureChEMBL SCHEMBL2240393
ZINC ZINC000118401631