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.
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2D Structure
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Physico-chemical Properties
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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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-[7-methanesulfonyl-2-(morpholin-4-yl)-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
Synonyms Click here for help
CH 5132799 | CH-5132799 | CH5132799
Database Links Click here for help
CAS Registry No. 1007207-67-1
ChEMBL Ligand CHEMBL1684984
GtoPdb PubChem SID 223366076
PubChem CID 49784945
RCSB PDB Ligand MMD
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SynPHARM 80292 (in complex with phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma)