fenebrutinib   Click here for help

GtoPdb Ligand ID: 9299

Synonyms: Example 130 [US20140194408] | GDC-0853 | GDC0853 | RG-7845 | RG7845
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Fenebrutinib (RG7845, GDC-0853) is a reversible Bruton's tyrosine kinase (BTK) inhibitor, under investigation for therapeutic potential in difficult-to-treat autoimmune diseases, including multiple sclerosis [7]. The compound is claimed in patent WO2013067274 [2].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 120.99
Molecular weight 664.35
XLogP 5.44
No. Lipinski's rules broken 1
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Canonical SMILES OCc1c(ccnc1N1CCn2c(C1=O)cc1c2CC(C1)(C)C)c1cc(Nc2ccc(cn2)N2CCN(CC2C)C2COC2)c(=O)n(c1)C
Isomeric SMILES OCc1c(ccnc1N1CCn2c(C1=O)cc1c2CC(C1)(C)C)c1cc(Nc2ccc(cn2)N2CCN(C[C@@H]2C)C2COC2)c(=O)n(c1)C
InChI InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/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
10603 fenebrutinib
Synonyms Click here for help
Example 130 [US20140194408] | GDC-0853 | GDC0853 | RG-7845 | RG7845
Database Links Click here for help
CAS Registry No. 1434048-34-6
GtoPdb PubChem SID 318164818
PubChem CID 86567195
RCSB PDB Ligand 9AJ, 9AJ
Search Google for chemical match using the InChIKey WNEODWDFDXWOLU-QHCPKHFHSA-N
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UniChem Compound Search for chemical match using the InChIKey WNEODWDFDXWOLU-QHCPKHFHSA-N
UniChem Connectivity Search for chemical match using the InChIKey WNEODWDFDXWOLU-QHCPKHFHSA-N