RILZABRUTINIB

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Synonyms
Status
Molecule Category Free-form
UNII 5G1WE425BI

Structure

InChI Key LCFFREMLXLZNHE-GBOLQPHISA-N
Smiles CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1
InChI
InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H40FN9O3
Molecular Weight 665.77
AlogP 4.42
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 138.66
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 49.0

Pharmacology

Mechanism of Action Action Reference
Tyrosine-protein kinase BTK inhibitor INHIBITOR PubMed PubMed Other EMA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family
- 1.3 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.3 - - -

Target Conservation

Protein: Tyrosine-protein kinase BTK
Description: Tyrosine-protein kinase BTK
Organism : Homo sapiens
Q06187 ENSG00000010671

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL3702854
FDA SRS 5G1WE425BI
Guide to Pharmacology 9993
SureChEMBL SCHEMBL15506003
ZINC ZINC000207730864
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