PF-04691502   Click here for help

GtoPdb Ligand ID: 7936

Synonyms: PF 04691502 | PF04691502
PDB Ligand
Compound class: Synthetic organic
Comment: PF-04691502 is an ATP-competitive dual PI3K/mTOR inhibitor. The discovery and structure of PF-04691502 is reported in [1]. PubChem CID 25033539 shows the chemical structure without stereochemistry.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 125.38
Molecular weight 425.21
XLogP 2.52
No. Lipinski's rules broken 0
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Canonical SMILES OCCOC1CCC(CC1)n1c(=O)c(cc2c1nc(N)nc2C)c1ccc(nc1)OC
Isomeric SMILES OCCO[C@@H]1CC[C@H](CC1)n1c(=O)c(cc2c1nc(N)nc2C)c1ccc(nc1)OC
InChI InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26)/t15-,16-
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha Primary target of this compound Hs Inhibitor Inhibition 9.2 pKi - 1
pKi 9.2 (Ki 5.7x10-10 M) [1]
mechanistic target of rapamycin kinase Primary target of this compound Hs Inhibitor Inhibition 7.8 pKi - 1
pKi 7.8 (Ki 1.6x10-8 M) [1]