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-
1. Liu KK, Zhu J, Smith GL, Yin MJ, Bailey S, Chen JH, Hu Q, Huang Q, Li C, Li QJ et al.. (2011)
Highly Selective and Potent Thiophenes as PI3K Inhibitors with Oral Antitumor Activity.
ACS Med Chem Lett, 2 (11): 809-13. [PMID:24900269]