RN486   Click here for help

GtoPdb Ligand ID: 8249

Synonyms: compound 29 [PMID 22394077] | RN-486
PDB Ligand
Compound class: Synthetic organic
Comment: RN486 is reported as a reversible, potent and selective inhibitor of Bruton agammaglobulinemia tyrosine kinase (BTK) [1-2].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 95.11
Molecular weight 606.28
XLogP 7.05
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES OCc1c(cccc1n1ccc2c(c1=O)c(F)cc(c2)C1CC1)c1cc(Nc2ccc(cn2)N2CCN(CC2)C)c(=O)n(c1)C
Isomeric SMILES OCc1c(cccc1n1ccc2c(c1=O)c(F)cc(c2)C1CC1)c1cc(Nc2ccc(cn2)N2CCN(CC2)C)c(=O)n(c1)C
InChI InChI=1S/C35H35FN6O3/c1-39-12-14-41(15-13-39)26-8-9-32(37-19-26)38-30-18-25(20-40(2)34(30)44)27-4-3-5-31(28(27)21-43)42-11-10-23-16-24(22-6-7-22)17-29(36)33(23)35(42)45/h3-5,8-11,16-20,22,43H,6-7,12-15,21H2,1-2H3,(H,37,38)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 29 [PMID 22394077] | RN-486
Database Links Click here for help
CAS Registry No. 1242156-23-5
ChEMBL Ligand CHEMBL2057918
GtoPdb PubChem SID 249565929
PubChem CID 46908026
RCSB PDB Ligand 7G6
Search Google for chemical match using the InChIKey ZTUJNJAKTLHBEX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZTUJNJAKTLHBEX
UniChem Compound Search for chemical match using the InChIKey ZTUJNJAKTLHBEX-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZTUJNJAKTLHBEX-UHFFFAOYSA-N