luxeptinib   Click here for help

GtoPdb Ligand ID: 11671

Synonyms: CG-026806 | CG-806 | CG026806 | CG806 | example 7 [US9758508B2]
Compound class: Synthetic organic
Comment: We obtained the chemical structure for luxeptinib from WHO Proposed list 125. This mapped to PubChem CID 118480924. Luxeptinib (CG-806) is a clinical stage, oral small molecule non-covalent pan-BTK/pan-FLT3 inhibitor. The name>structure association has not been formally disclosed, but the structure is claimed in CrystalGenomics' patent US9758508B2 [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 4
Rotatable bonds 6
Topological polar surface area 98.91
Molecular weight 495.13
XLogP 4.6
No. Lipinski's rules broken 0
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Canonical SMILES O=C(Nc1c(F)cc(cc1F)F)Nc1ccc(c(c1)F)c1ccc(c2c1CNC2=O)c1[nH]cc(n1)C
Isomeric SMILES Fc1cc(ccc1c1c2CNC(=O)c2c(cc1)c1[nH]cc(n1)C)NC(=O)Nc1c(cc(cc1F)F)F
InChI InChI=1S/C25H17F4N5O2/c1-11-9-30-23(32-11)16-5-4-14(17-10-31-24(35)21(16)17)15-3-2-13(8-18(15)27)33-25(36)34-22-19(28)6-12(26)7-20(22)29/h2-9H,10H2,1H3,(H,30,32)(H,31,35)(H2,33,34,36)
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
11799 luxeptinib
Synonyms Click here for help
CG-026806 | CG-806 | CG026806 | CG806 | example 7 [US9758508B2]
Database Links Click here for help
BindingDB Ligand 340031
CAS Registry No. 1616428-23-9 (source: WHO INN record)
ChEMBL Ligand CHEMBL4594420
GtoPdb PubChem SID 442878697
PubChem CID 118480924
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UniChem Compound Search for chemical match using the InChIKey MWHHJYUHCZWSLS-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey MWHHJYUHCZWSLS-UHFFFAOYSA-N