BREPOCITINIB

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Synonyms
Status
Molecule Category Free-form
UNII 3X8387Q25N

Structure

InChI Key BUWBRTXGQRBBHG-MJBXVCDLSA-N
Smiles Cn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChI
InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12-,13+,14-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H21F2N7O
Molecular Weight 389.41
AlogP 1.79
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 79.18
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

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

Target Conservation

Protein: Tyrosine-protein kinase JAK1
Description: Tyrosine-protein kinase JAK1
Organism : Homo sapiens
P23458 ENSG00000162434
Protein: Tyrosine-protein kinase TYK2
Description: Non-receptor tyrosine-protein kinase TYK2
Organism : Homo sapiens
P29597 ENSG00000105397

Cross References

Resources Reference
ChEMBL CHEMBL4297477
DrugBank DB15003
FDA SRS 3X8387Q25N
Guide to Pharmacology 10459
PDB G4J
PubChem 118878093
SureChEMBL SCHEMBL17512502
ZINC ZINC000526061580
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