RILZABRUTINIB

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: NWN58M4F5T

Structure
InChI Key LCFFREMLXLZNHE-GBOLQPHISA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Tyrosine-protein kinase BTK inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 6.3 - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family
- 1.3-1.5 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pemphigus 3 D010392 ClinicalTrials
Purpura, Thrombocytopenic, Idiopathic 3 D016553 ClinicalTrials
Pemphigus 3 D010392 ClinicalTrials
Anemia, Hemolytic, Autoimmune 2 D000744 ClinicalTrials
Asthma 2 D001249 ClinicalTrials
Chronic Urticaria 2 D000080223 ClinicalTrials
Immunoglobulin G4-Related Disease 2 D000077733 ClinicalTrials
Dermatitis, Atopic 2 D003876 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL3702854
FDA SRS NWN58M4F5T
Guide to Pharmacology 9993
SureChEMBL SCHEMBL15506003
ZINC ZINC000207730864
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