CGI1746   Click here for help

GtoPdb Ligand ID: 8066

Synonyms: CGI 1746 | CGI-1746
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: CGI1746 is a potent and highly selective small-molecule inhibitor of the Tec family kinase, Bruton agammaglobulinemia tyrosine kinase (BTK) [1]. It was a preclinical lead compound.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 105.56
Molecular weight 579.28
XLogP 6.83
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Cc1c(cccc1c1cn(C)c(=O)c(n1)Nc1ccc(cc1)C(=O)N1CCOCC1)NC(=O)c1ccc(cc1)C(C)(C)C
Isomeric SMILES Cc1c(cccc1c1cn(C)c(=O)c(n1)Nc1ccc(cc1)C(=O)N1CCOCC1)NC(=O)c1ccc(cc1)C(C)(C)C
InChI InChI=1S/C34H37N5O4/c1-22-27(7-6-8-28(22)37-31(40)23-9-13-25(14-10-23)34(2,3)4)29-21-38(5)33(42)30(36-29)35-26-15-11-24(12-16-26)32(41)39-17-19-43-20-18-39/h6-16,21H,17-20H2,1-5H3,(H,35,36)(H,37,40)
InChI Key JIFCFQDXHMUPGP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
Synonyms Click here for help
CGI 1746 | CGI-1746
Database Links Click here for help
CAS Registry No. 910232-84-7
ChEMBL Ligand CHEMBL1230541
GtoPdb PubChem SID 249565746
PubChem CID 24857323
RCSB PDB Ligand 746
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SynPHARM 81122 (in complex with Bruton tyrosine kinase)