ZSTK474   Click here for help

GtoPdb Ligand ID: 7965

Synonyms: TCMDC-137004 | ZSTK 474 | ZSTK-474
PDB Ligand
Compound class: Synthetic organic
Comment: ZSTK474 is a novel orally bioavailable inhibitor of phosphoinositide 3-kinase (PI3K) that strongly inhibits cancer cell proliferation [1,3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 80.91
Molecular weight 417.17
XLogP 2.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES FC(c1nc2c(n1c1nc(nc(n1)N1CCOCC1)N1CCOCC1)cccc2)F
Isomeric SMILES FC(c1nc2c(n1c1nc(nc(n1)N1CCOCC1)N1CCOCC1)cccc2)F
InChI InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2
InChI Key HGVNLRPZOWWDKD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(difluoromethyl)-1-[4,6-di(morpholin-4-yl)-1,3,5-triazin-2-yl]benzimidazole
Synonyms Click here for help
TCMDC-137004 | ZSTK 474 | ZSTK-474
Database Links Click here for help
CAS Registry No. 475110-96-4
ChEMBL Ligand CHEMBL586702
GtoPdb PubChem SID 249565648
PubChem CID 11647372
RCSB PDB Ligand ZS4
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