darovasertib   Click here for help

GtoPdb Ligand ID: 11186

Synonyms: Example 9 [WO2016020864A1] | IDE-196 | IDE196 | LXS-196 | LXS196 | NVP-LXS196
Compound class: Synthetic organic
Comment: Darovasertib (LXS196) is an oral protein kinase C (PKC) inhibitor that was developed by Novartis for antineoplastic potential. It is one of the chemical structures claimed in Novartis' patent WO2016020864A1 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 135.94
Molecular weight 472.19
XLogP 2.7
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1nc(cnc1N)c1ncccc1C(F)(F)F)Nc1ncccc1N1CCC(CC1)(C)N
Isomeric SMILES O=C(c1nc(cnc1N)c1ncccc1C(F)(F)F)Nc1ncccc1N1CCC(CC1)(C)N
InChI InChI=1S/C22H23F3N8O/c1-21(27)6-10-33(11-7-21)15-5-3-9-29-19(15)32-20(34)17-18(26)30-12-14(31-17)16-13(22(23,24)25)4-2-8-28-16/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34)
InChI Key XXJXHXJWQSCNPX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide
International Nonproprietary Names Click here for help
INN number INN
11415 darovasertib
Synonyms Click here for help
Example 9 [WO2016020864A1] | IDE-196 | IDE196 | LXS-196 | LXS196 | NVP-LXS196
Database Links Click here for help
BindingDB Ligand 251460
CAS Registry No. 1874276-76-2 (source: WHO INN record)
ChEMBL Ligand CHEMBL3982723
GtoPdb PubChem SID 434122246
PubChem CID 118873253
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