vulolisib   Click here for help

GtoPdb Ligand ID: 12075

Synonyms: Example 22 [WO2021104146A1]
Compound class: Synthetic organic
Comment: We obtained the chemical structure for the INN 'vulolisib' from the WHO's proposed INN list 127 which was released on 21 July 2022. In the WHO document it is described as a phosphatidylinositol 3-kinase (PI3K) inhibitor and antineoplastic agent. This compound is claimed in patent WO2021104146A1, in which it is described as a PI3Kα-selective inhibitor, with antiproliferative activity against cancer cells that express mutated forms of PI3Kα [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 127.78
Molecular weight 423.12
XLogP 2.98
No. Lipinski's rules broken 0
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Canonical SMILES NC(=O)[C@@H](Nc1ccc2c(c1)OCCn1c2nc(c1)N1C(=O)SC[C@H]1C(F)F)C
Isomeric SMILES C[C@H](Nc1cc2c(cc1)c1nc(cn1CCO2)N1[C@@H](CSC1=O)C(F)F)C(=O)N
InChI InChI=1S/C18H19F2N5O3S/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22H,4-5,8H2,1H3,(H2,21,26)/t9-,12-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
12367 vulolisib
Synonyms Click here for help
Example 22 [WO2021104146A1]
Database Links Click here for help
GtoPdb PubChem SID 472319197
PubChem CID 146267141
Search Google for chemical match using the InChIKey KEEKMOIRJUWKNK-CABZTGNLSA-N
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UniChem Compound Search for chemical match using the InChIKey KEEKMOIRJUWKNK-CABZTGNLSA-N
UniChem Connectivity Search for chemical match using the InChIKey KEEKMOIRJUWKNK-CABZTGNLSA-N