elenestinib   Click here for help

GtoPdb Ligand ID: 12357

Synonyms: BLU-263 | BLU263 | exampl4 4 [WO2020210293A1]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Elenestinib (BLU-263) is a KIT inhibitor that is being developed for potential to treat systemic mastocytosis [1]. It is designed to show selectivity for the gain-of-function mutant KITD816V. Elenestinib has limited ability to cross the blood-brain-barrier (lower penetration capacity than the approved inhibitor avapritinib), so is expected to have a lower risk of central nervous system toxicity.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 126.52
Molecular weight 528.25
XLogP 3.5
No. Lipinski's rules broken 0
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Canonical SMILES OCCn1ncc(c1)c1cn2c(c1)c(ncn2)N1CCN(CC1)c1ncc(cn1)[C@](c1ccc(cc1)F)(N)C
Isomeric SMILES C[C@](c1ccc(cc1)F)(c1cnc(nc1)N1CCN(CC1)c1ncnn2c1cc(c2)c1cn(nc1)CCO)N
InChI InChI=1S/C27H29FN10O/c1-27(29,21-2-4-23(28)5-3-21)22-14-30-26(31-15-22)36-8-6-35(7-9-36)25-24-12-19(17-38(24)34-18-32-25)20-13-33-37(16-20)10-11-39/h2-5,12-18,39H,6-11,29H2,1H3/t27-/m0/s1
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
12608 elenestinib
Synonyms Click here for help
BLU-263 | BLU263 | exampl4 4 [WO2020210293A1]
Database Links Click here for help
CAS Registry No. 2505078-08-8 (source: WHO INN record)
GtoPdb PubChem SID 479821148
PubChem CID 155190269
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