buparlisib   Click here for help

GtoPdb Ligand ID: 7878

Synonyms: BKM 120 | BKM-120 | BKM120 | NVP-BKM120
PDB Ligand
Compound class: Synthetic organic
Comment: The discovery of buparlisib is described in [2] where it is compound 15. Buparlisib is a selective and orally bioavailable phosphoinositide 3-kinase (PI3K) inhibitor [2-3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 89.63
Molecular weight 410.17
XLogP 2.66
No. Lipinski's rules broken 0
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Canonical SMILES Nc1ncc(c(c1)C(F)(F)F)c1cc(nc(n1)N1CCOCC1)N1CCOCC1
Isomeric SMILES Nc1ncc(c(c1)C(F)(F)F)c1cc(nc(n1)N1CCOCC1)N1CCOCC1
InChI InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
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
9546 buparlisib
Synonyms Click here for help
BKM 120 | BKM-120 | BKM120 | NVP-BKM120
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-2399771
Reactome Reaction Reactome logo R-HSA-2400009
Other databases
CAS Registry No. 944396-07-0
ChEMBL Ligand CHEMBL2017974
GtoPdb PubChem SID 223366207
PubChem CID 16654980
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UniChem Compound Search for chemical match using the InChIKey CWHUFRVAEUJCEF-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CWHUFRVAEUJCEF-UHFFFAOYSA-N