elsubrutinib   Click here for help

GtoPdb Ligand ID: 10464

Synonyms: example #30 (S) [WO2014210255A1]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Elsubrutinib (example #30 (S) [WO2014210255A1]) is the (S) stereoenantiomer of example #30 from Abbvie's patent WO2014210255A1 which claims BTK inhibitors for their potential to treat immunological and oncological conditions [1]. Example #30 (S) could be ABBV-105, an Abbvie BTK inhibitor that is being evaluated in combination with upadacitinib (ABT-494, a JAK1 inhibitor) in patients with rheumatoid arthritis or systemic lupus erythematosus (the combination is coded ABBV-599). Although preclinical efficacy has been reported [2], the structure of ABBV-105 has not been formally disclosed, so the name-to-structure alluded to here is speculative and provided in good faith.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 79.19
Molecular weight 297.15
XLogP 1.86
No. Lipinski's rules broken 0
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Canonical SMILES C=CC(=O)N1CCCC(C1)c1ccc(c2c1cc[nH]2)C(=O)N
Isomeric SMILES C=CC(=O)N1CCC[C@H](C1)c1ccc(c2c1cc[nH]2)C(=O)N
InChI InChI=1S/C17H19N3O2/c1-2-15(21)20-9-3-4-11(10-20)12-5-6-14(17(18)22)16-13(12)7-8-19-16/h2,5-8,11,19H,1,3-4,9-10H2,(H2,18,22)/t11-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
11113 elsubrutinib
Synonyms Click here for help
example #30 (S) [WO2014210255A1]
Database Links Click here for help
CAS Registry No. 1643570-24-4 (source: WHO INN record)
GtoPdb PubChem SID 385612224
PubChem CID 117773770
Search Google for chemical match using the InChIKey UNHZLHSLZZWMNP-LLVKDONJSA-N
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UniChem Compound Search for chemical match using the InChIKey UNHZLHSLZZWMNP-LLVKDONJSA-N
UniChem Connectivity Search for chemical match using the InChIKey UNHZLHSLZZWMNP-LLVKDONJSA-N