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 Other

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia, Lymphocytic, Chronic, B-Cell 3 D015451 ClinicalTrials
Lymphoma, Mantle-Cell 3 D020522 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL4650485