Structure

InChI Key DNPOFZXZJJDQLB-MRXNPFEDSA-N
Smile CC#CC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)n[nH]c(=O)c32)C1
InChI
InChI=1S/C26H21F2N5O3/c1-2-4-21(34)32-12-11-16(13-32)33-14-18(22-23(33)26(35)31-30-25(22)29)15-7-9-17(10-8-15)36-24-19(27)5-3-6-20(24)28/h3,5-10,14,16H,11-13H2,1H3,(H2,29,30)(H,31,35)/t16-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H21F2N5O3
Molecular Weight 489.48
AlogP 3.84
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 106.24
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 36.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neuromyelitis Optica 2 D009471 ClinicalTrials
Leukemia, Lymphocytic, Chronic, B-Cell 1 D015451 ClinicalTrials
Lymphoma, Follicular 1 D008224 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL4650338