compound 68 [PMID: 24900699]   Click here for help

GtoPdb Ligand ID: 8165

Compound class: Synthetic organic
Comment: Compound 68 is a small molecule reported as a novel, potent inhibitor of the dual-specificity tyrosine-phosphorylation regulated kinases 1A and 1B [4].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 112.02
Molecular weight 430.99
XLogP 3.87
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC(=N)c1nc2c(s1)c1c(ncnc1cc2)Nc1ccc(cc1F)Br
Isomeric SMILES COC(=N)c1nc2c(s1)c1c(ncnc1cc2)Nc1ccc(cc1F)Br
InChI InChI=1S/C17H11BrFN5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)
InChI Key ZBELDPMWYXDLNY-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl 9-(4-bromo-2-fluoroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
Database Links Click here for help
BindingDB Ligand 50434356
ChEMBL Ligand CHEMBL2386744
GtoPdb PubChem SID 249565845
PubChem CID 71529752
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