Structure

InChI Key KYJWUPZPSXZEPG-NTISSMGPSA-N
Smile CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F.Cc1ccc(S(=O)(=O)O)cc1
InChI
InChI=1S/C31H24F3N5O3.C7H8O3S/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29;1-6-2-4-7(5-3-6)11(8,9)10/h4-16H,1-3H3,(H2,35,36,37);2-5H,1H3,(H,8,9,10)/t16-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H32F3N5O6S
Molecular Weight 743.76
AlogP 6.66
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 109.06
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 42.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Casein kinase I epsilon inhibitor FDA

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Lymphoma, Follicular 4 D008224 FDA
Lymphoma, B-Cell, Marginal Zone 4 D018442 FDA
Leukemia, Lymphocytic, Chronic, B-Cell 3 D015451 ClinicalTrials
Lymphoma, Large B-Cell, Diffuse 2 D016403 ClinicalTrials
Polycythemia Vera 1 D011087 ClinicalTrials
Pancreatic Neoplasms 1 D010190 ClinicalTrials
Rectal Neoplasms 1 D012004 ClinicalTrials
Lymphoma, Mantle-Cell 1 D020522 ClinicalTrials
Colorectal Neoplasms 1 D015179 ClinicalTrials
Lymphoma, T-Cell, Peripheral 1 D016411 ClinicalTrials
Stomach Neoplasms 1 D013274 ClinicalTrials
Esophageal Neoplasms 1 D004938 ClinicalTrials
Hodgkin Disease 1 D006689 ClinicalTrials
Primary Myelofibrosis 1 D055728 ClinicalTrials
Gastrointestinal Stromal Tumors 1 D046152 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL3989869
FDA SRS FU8XW5V3FS
PubChem 86707828
SureChEMBL SCHEMBL15556872