darovasertib   Click here for help

GtoPdb Ligand ID: 11186

Synonyms: Example 9 [WO2016020864A1] | IDE-196 | IDE196 | LXS-196 | LXS196 | NVP-LXS196
PDB Ligand
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]. Darovasertib is a potential first-in-class protein kinase C (PKC) inhibitor.
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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
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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)
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
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
RCSB PDB Ligand W39
Search Google for chemical match using the InChIKey XXJXHXJWQSCNPX-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey XXJXHXJWQSCNPX-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey XXJXHXJWQSCNPX-UHFFFAOYSA-N