dactolisib   Click here for help

GtoPdb Ligand ID: 7950

Synonyms: BEZ235 | NVP-BEZ235
Compound class: Synthetic organic
Comment: Dactolisib is an orally bioavailable dual PI3K/mTOR inhibitor with potential antineoplastic activity. It inhibits all of the PI3K isoforms [3] and in addition, it effectively targets ATR with IC50 of 21 nM in cells [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 75.98
Molecular weight 469.19
XLogP 4.92
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#CC(c1ccc(cc1)n1c(=O)n(c2c1c1cc(ccc1nc2)c1cnc2c(c1)cccc2)C)(C)C
Isomeric SMILES N#CC(c1ccc(cc1)n1c(=O)n(c2c1c1cc(ccc1nc2)c1cnc2c(c1)cccc2)C)(C)C
InChI InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
InChI Key JOGKUKXHTYWRGZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile
International Nonproprietary Names Click here for help
INN number INN
9545 dactolisib
Synonyms Click here for help
BEZ235 | NVP-BEZ235
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-2399744
Reactome Reaction Reactome logo R-HSA-2400009
Other databases
CAS Registry No. 915019-65-7
ChEMBL Ligand CHEMBL1879463
GtoPdb PubChem SID 249565633
PubChem CID 11977753
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Wikipedia BEZ235