PIRTOBRUTINIB

Search structure
Synonyms:
Status: Approved (2023)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: JNA39I7ZVB

Structure
InChI Key FWZAWAUZXYCBKZ-NSHDSACASA-N
Smile COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn([C@@H](C)C(F)(F)F)c(N)c2C(N)=O)cc1
InChI
InChI=1S/C22H21F4N5O3/c1-11(22(24,25)26)31-19(27)17(20(28)32)18(30-31)13-5-3-12(4-6-13)10-29-21(33)15-9-14(23)7-8-16(15)34-2/h3-9,11H,10,27H2,1-2H3,(H2,28,32)(H,29,33)/t11-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H21F4N5O3
Molecular Weight 479.43
AlogP 3.43
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 125.26
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 34.0

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 Tec family
- 3.68-11.73 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia, Lymphocytic, Chronic, B-Cell 3 D015451 ClinicalTrials
Lymphoma, B-Cell, Marginal Zone 2 D018442 ClinicalTrials
Multiple Sclerosis 2 D009103 ClinicalTrials
Leukemia 2 D007938 ClinicalTrials
Waldenstrom Macroglobulinemia 2 D008258 ClinicalTrials
Renal Insufficiency 1 D051437 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL4650485
FDA SRS JNA39I7ZVB
PDB Y7W
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