atuzabrutinib   Click here for help

GtoPdb Ligand ID: 11666

Synonyms: compound 11 [PMID: 35302767] | PRN-473 | PRN473 | SAR-444727 | SAR444727
Compound class: Synthetic organic
Comment: Atuzabrutinib (PRN473) is a Bruton's tyrosine kinase inhibitor [2]. The chemical structure was obtained from WHO Proposed list 125. Atuzabrutinib's structure matches example 125A as claimed in Principia Biopharma's patent US9090621B2 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 122.95
Molecular weight 539.24
XLogP 5.82
No. Lipinski's rules broken 1
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Canonical SMILES N#C/C(=C\C(C)(C)C)/C(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1ccc(cc1F)Oc1ccccc1
Isomeric SMILES Nc1c2c(ncn1)n(nc2c1c(cc(cc1)Oc1ccccc1)F)[C@H]1CN(CCC1)C(=O)/C(=C/C(C)(C)C)/C#N
InChI InChI=1S/C30H30FN7O2/c1-30(2,3)15-19(16-32)29(39)37-13-7-8-20(17-37)38-28-25(27(33)34-18-35-28)26(36-38)23-12-11-22(14-24(23)31)40-21-9-5-4-6-10-21/h4-6,9-12,14-15,18,20H,7-8,13,17H2,1-3H3,(H2,33,34,35)/b19-15+/t20-/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
11855 atuzabrutinib
Synonyms Click here for help
compound 11 [PMID: 35302767] | PRN-473 | PRN473 | SAR-444727 | SAR444727
Database Links Click here for help
BindingDB Ligand 197260
CAS Registry No. 1581714-49-9 (source: WHO INN record)
ChEMBL Ligand CHEMBL4114766
GtoPdb PubChem SID 442878692
PubChem CID 73438222
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UniChem Compound Search for chemical match using the InChIKey KZMQPYCXSAGLTB-ZWUNQBBJSA-N
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