leucettine L41   Click here for help

GtoPdb Ligand ID: 8167

Compound class: Synthetic organic
Comment: Leucettine L41 is a synthetic analogue of the marine sponge derived compound leucettine B [1]. The leucettines act as inhibitors of two families of serine/threonine kinases; dual-specificity, tyrosine phosphorylation-regulated kinases (DYRKs), and cdc2-like kinases (CLKs), which are involved in Alzheimer’sdisease/Down syndrome and in the control of alternative pre-mRNA splicing.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 71.95
Molecular weight 307.1
XLogP 2.49
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1NC(=NC1=Cc1ccc2c(c1)OCO2)Nc1ccccc1
Isomeric SMILES O=C1NC(=N/C/1=C\c1ccc2c(c1)OCO2)Nc1ccccc1
InChI InChI=1S/C17H13N3O3/c21-16-13(8-11-6-7-14-15(9-11)23-10-22-14)19-17(20-16)18-12-4-2-1-3-5-12/h1-9H,10H2,(H2,18,19,20,21)/b13-8-
InChI Key PGPHHJBZEGSUNE-JYRVWZFOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(5Z)-2-anilino-5-(1,3-benzodioxol-5-ylmethylidene)-1H-imidazol-4-one
Database Links Click here for help
CAS Registry No. 1112978-84-3
ChEMBL Ligand CHEMBL1802358
GtoPdb PubChem SID 249565847
PubChem CID 25230621
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