TOLEBRUTINIB

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN

Structure
InChI Key KOEUOFPEZFUWRF-LJQANCHMSA-N
Smile C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1
InChI
InChI=1S/C26H25N5O3/c1-2-23(32)29-16-6-7-19(17-29)30-22-14-15-28-25(27)24(22)31(26(30)33)18-10-12-21(13-11-18)34-20-8-4-3-5-9-20/h2-5,8-15,19H,1,6-7,16-17H2,(H2,27,28)/t19-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H25N5O3
Molecular Weight 455.52
AlogP 3.91
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 95.38
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family
- 1 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Multiple Sclerosis 3 D009103 ClinicalTrials
Multiple Sclerosis, Chronic Progressive 3 D020528 ClinicalTrials
Multiple Sclerosis, Chronic Progressive 3 D020528 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL4650323
CONTENTS