sonolisib   Click here for help

GtoPdb Ligand ID: 7941

Synonyms: PX-866 | PX866
Compound class: Synthetic organic
Comment: Sonolisib is a small-molecule wortmannin inhibitor of the alpha, gamma, and delta isoforms of phosphoinositide 3-kinase (PI3K) with potential antineoplastic activity [1]. It is compound 4 in Zask et al. (2008) [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 119.44
Molecular weight 525.24
XLogP 2.16
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COCC1OC(=O)C(=CN(CC=C)CC=C)C2=C(C(=O)C3=C(C12C)C(OC(=O)C)CC1(C3CCC1=O)C)O
Isomeric SMILES COC[C@H]1OC(=O)/C(=C/N(CC=C)CC=C)/C2=C(C(=O)C3=C([C@@]12C)[C@H](OC(=O)C)C[C@]1([C@H]3CCC1=O)C)O
InChI InChI=1S/C29H35NO8/c1-7-11-30(12-8-2)14-17-23-26(34)25(33)22-18-9-10-20(32)28(18,4)13-19(37-16(3)31)24(22)29(23,5)21(15-36-6)38-27(17)35/h7-8,14,18-19,21,34H,1-2,9-13,15H2,3-6H3/b17-14+/t18-,19+,21+,28-,29-/m0/s1
InChI Key QIUASFSNWYMDFS-NILGECQDSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(3aR,6E,9S,9aR,10R,11aS)-6-[(di(prop-2-enyl)amino)methylidene]-5-hydroxy-9-(methoxymethyl)-9a,11a-dimethyl-1,4,7-trioxo-2,3,3a,9,10,11-hexahydroindeno[7,6-h]isochromen-10-yl] acetate
International Nonproprietary Names Click here for help
INN number INN
9630 sonolisib
Synonyms Click here for help
PX-866 | PX866
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-2399860
Reactome Reaction Reactome logo R-HSA-2400009
Other databases
CAS Registry No. 502632-66-8
ChEBI CHEBI:65345
ChEMBL Ligand CHEMBL411907
GtoPdb PubChem SID 249565624
PubChem CID 9849735
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