MEN1611   Click here for help

GtoPdb Ligand ID: 7743

Synonyms: CH 5132799 | CH-5132799 | CH5132799
PDB Ligand
Compound class: Synthetic organic
Comment: MEN1611 (formerly CH5132799) is described as a potent, orally available class I PI3K inhibitor [1]. Clinical development of CH5132799 has been licenced to Menarini Pharma from Chugai Pharmaceutical Co, hence the change in research code.
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 10
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 135.81
Molecular weight 377.13
XLogP 0.53
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Nc1ncc(cn1)c1nc(nc2c1CCN2S(=O)(=O)C)N1CCOCC1
Isomeric SMILES Nc1ncc(cn1)c1nc(nc2c1CCN2S(=O)(=O)C)N1CCOCC1
InChI InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18)
InChI Key JEGHXKRHKHPBJD-UHFFFAOYSA-N
References
1. Ohwada J, Ebiike H, Kawada H, Tsukazaki M, Nakamura M, Miyazaki T, Morikami K, Yoshinari K, Yoshida M, Kondoh O et al.. (2011)
Discovery and biological activity of a novel class I PI3K inhibitor, CH5132799.
Bioorg Med Chem Lett, 21 (6): 1767-72. [PMID:21316229]