orelabrutinib   Click here for help

GtoPdb Ligand ID: 10629

Synonyms: example 3 [WO2015048662A2] | ICP-022 | ICP022
Approved drug Immunopharmacology Ligand
orelabrutinib is an approved drug (China (2020))
Compound class: Synthetic organic
Comment: The chemical structure that was submitted to the WHO for the INN orelabrutinib, is identical to the structure of example 3 that is claimed as a BTK inhibitor in patent WO2015048662A2 [2]. The inhibitors in WO2015048662A2 are claimed for their potential to treat cancers [1] and inflammatory/autoimmune diseases that are mediated, at least in part, by Bruton's tyrosine kinase (BTK). Innocare Pharma have declared the ICP-022>orelabrutinib association on their company news webpage. Orelabrutinib is an orally administered, potent, irreversible and selective BTK-inhibitor.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 85.52
Molecular weight 427.19
XLogP 3.62
No. Lipinski's rules broken 0
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Canonical SMILES C=CC(=O)N1CCC(CC1)c1ccc(c(n1)c1ccc(cc1)Oc1ccccc1)C(=O)N
Isomeric SMILES C=CC(=O)N1CCC(CC1)c1ccc(c(n1)c1ccc(cc1)Oc1ccccc1)C(=O)N
InChI InChI=1S/C26H25N3O3/c1-2-24(30)29-16-14-18(15-17-29)23-13-12-22(26(27)31)25(28-23)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-13,18H,1,14-17H2,(H2,27,31)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (China (2020))
International Nonproprietary Names Click here for help
INN number INN
11190 orelabrutinib
Synonyms Click here for help
example 3 [WO2015048662A2] | ICP-022 | ICP022
Database Links Click here for help
CAS Registry No. 1655504-04-3 (source: WHO INN record)
GtoPdb PubChem SID 404859076
PubChem CID 91667513
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