STX-478   Click here for help

GtoPdb Ligand ID: 12903

Synonyms: STX478
PDB Ligand
Compound class: Synthetic organic
Comment: STX-478 (formerly ST-814; Scorpion Therapeutics) is an oral, CNS-penetrant PI3Kα allosteric inhibitor, that is intended for treatment of cancers with oncogenic PI3Kα mutations (e.g. H1047X substitutions).
The chemical structure shown here was revealed during the First Time Disclosures session at the ACS meeting in September 2023, and we picked it up from Drug Hunter. The discovery of STX-478 (including its structure) was formally disclosed in a Cancer Discovery article by Buckbinder et al. (2023) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 101.1
Molecular weight 401.29
XLogP 0.73
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1=C([C@H](C(F)(F)F)NC(=O)NC2=CN=C(N)N=C2)OC3=C1C=C(C=C3F)F
Isomeric SMILES CC1=C(OC2=C1C=C(F)C=C2F)[C@@H](NC(=O)NC3=CN=C(N)N=C3)C(F)(F)F
InChI InChI=1S/C16H12F5N5O2/c1-6-9-2-7(17)3-10(18)12(9)28-11(6)13(16(19,20)21)26-15(27)25-8-4-23-14(22)24-5-8/h2-5,13H,1H3,(H2,22,23,24)(H2,25,26,27)/t13-/m1/s1
InChI Key LGPNQALKGDDVBD-CYBMUJFWSA-N
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Molecular structure representations generated using Open Babel