RLY-2608   Click here for help

GtoPdb Ligand ID: 13065

Synonyms: RLY2608
PDB Ligand
Compound class: Synthetic organic
Comment: RLY-2608 is a first-in-class allosteric mutant-selective PI3Kα inhibitor [2]. It was designed to treat PIK3CA mutant cancers, as an alternative to orthosteric inhibitors that are known to cause hyperglycemia via inhibition of wild-type (WT) PI3Kα and which can be rendered ineffective by secondary PI3Kα mutations [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 109.95
Molecular weight 608.91
XLogP 1.45
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES C1=C(C=C(C(=C1)Cl)[C@H]2C3=C(C=C(C=C3C(=O)N2)C4=C(C#N)N5C(=NC=N5)C=C4)NC(=O)C6=CC(=CC(=C6)C(F)(F)F)F)F
Isomeric SMILES C1=CC(=C(C=C1F)[C@H]2C3=C(C=C(C=C3NC(=O)C4=CC(=CC(=C4)F)C(F)(F)F)C=5C=CC6=NC=NN6C5C#N)C(=O)N2)Cl
InChI InChI=1S/C29H14ClF5N6O2/c30-21-3-1-16(31)10-19(21)26-25-20(28(43)40-26)7-13(18-2-4-24-37-12-38-41(24)23(18)11-36)8-22(25)39-27(42)14-5-15(29(33,34)35)9-17(32)6-14/h1-10,12,26H,(H,39,42)(H,40,43)/t26-/m0/s1
InChI Key VYWRYBZVVSPTQN-SANMLTNESA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel