Tolebrutinib
4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one
Molecular Identity
Tolebrutinib
4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-one
PubChem CID: 124111565
Tolebrutinib (SAR442168) is a potent, selective, orally active and brain-penetrant inhibitor of Bruton tyrosine kinase (BTK), with IC50s of 0.4 and 0.7 nM in Ramos B cells and in HMC microglia cells, respectively. Tolebrutinib exhibits efficacy in central nervous system immunity. Tolebrutinib can be used for the research of multiple sclerosis (MS).
2D Structure
Properties
C26H25N5O3
Molecular Formula
455.50
Molecular Weight
g/mol
455.1957
Exact Mass
Da
3.2
XLogP
Drug-like (Lipinski: < 5)
92
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
5
H-Bond Acceptors
749
Complexity
SMILES
Canonical SMILES
SMILES: C=CC(=O)N1CCCC(C1)N2C3=C(C(=NC=C3)N)N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5Isomeric SMILES
SMILES: C=CC(=O)N1CCC[C@H](C1)N2C3=C(C(=NC=C3)N)N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5Synonyms(20)
Tolebrutinib1971920-73-6PRN2246SAR442168Tolebrutinib [INN]Tolebrutinib [USAN]PRN-22468CZ82ZYY9X4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]imidazo[4,5-c]pyridin-2-oneUNII-8CZ82ZYY9XSAR-442168TOLEBRUTINIB [WHO-DD]BTK'168example 3 [WO2016196840A1]2H-Imidazo(4,5-C)pyridin-2-one, 4-amino-1,3-dihydro-1-((3R)-1-(1-oxo-2-propen-1-yl)-3-piperidinyl)-3-(4-phenoxyphenyl)-
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Tolebrutinib
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