pictilisib   Click here for help

GtoPdb Ligand ID: 5682

Synonyms: GDC-0941 | GDC0941 | GNE 0941 | pictrelisib
PDB Ligand
Compound class: Synthetic organic
Comment: Pictilisib is a potent and orally bioavailable inhibitor of Class I phosphatidylinositol-3 kinase family proteins [3-4].
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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 5
Topological polar surface area 144.17
Molecular weight 513.16
XLogP 2.02
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CS(=O)(=O)N1CCN(CC1)Cc1cc2c(s1)c(nc(n2)c1cccc2c1cn[nH]2)N1CCOCC1
Isomeric SMILES CS(=O)(=O)N1CCN(CC1)Cc1cc2c(s1)c(nc(n2)c1cccc2c1cn[nH]2)N1CCOCC1
InChI InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
InChI Key LHNIIDJUOCFXAP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
International Nonproprietary Names Click here for help
INN number INN
9417 pictilisib
Synonyms Click here for help
GDC-0941 | GDC0941 | GNE 0941 | pictrelisib
Database Links Click here for help
CAS Registry No. 957054-30-7
ChEBI CHEBI:65326
ChEMBL Ligand CHEMBL521851
GtoPdb PubChem SID 178102309
PubChem CID 17755052
RCSB PDB Ligand GD9
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SynPHARM 81100 (in complex with phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma)
84482 (in complex with phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma)