PF-06843195   Click here for help

GtoPdb Ligand ID: 12720

Synonyms: compound 1 [PMID: 33356246] | PF06843195
PDB Ligand
Compound class: Synthetic organic
Comment: PF-06843195 is a phosphoinositide 3-kinase (PI3K) α -selective inhibitor [1]. It was designed to disrupt the PI3K/mTOR signaling pathway in cancers.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 149.73
Molecular weight 498.46
XLogP -1.28
No. Lipinski's rules broken 1
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Canonical SMILES C1CN(C[C@@]1(CO)NC2=C(C(=NC(=N2)N3CCOCC3)C4=CN=C(N)N=C4)F)C(=O)OCC(F)F
Isomeric SMILES FC1=C(C2=CN=C(N)N=C2)N=C(N3CCOCC3)N=C1N[C@@]4(CO)CCN(C(OCC(F)F)=O)C4
InChI InChI=1S/C20H25F3N8O4/c21-13(22)9-35-19(33)31-2-1-20(10-31,11-32)29-16-14(23)15(12-7-25-17(24)26-8-12)27-18(28-16)30-3-5-34-6-4-30/h7-8,13,32H,1-6,9-11H2,(H2,24,25,26)(H,27,28,29)/t20-/m0/s1
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Molecular structure representations generated using Open Babel