compound 72 [WO2013026806]   Click here for help

GtoPdb Ligand ID: 8166

Synonyms: compound 8c [PMID 25264830] [3] | EHT 5372 [1]
Compound class: Synthetic organic
Comment: This is compound 72, an invention covered by patent WO2013026806 [5]. Compound 72 is a highly potent dual DYRK1A/1B inhibitor (DYRK = dual-specificity tyrosine-regulated kinase).
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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 369.05
XLogP 3.53
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC(=N)c1nc2c(s1)c1c(ncnc1cc2)Nc1ccc(cc1)Cl
Isomeric SMILES COC(=N)c1nc2c(s1)c1c(ncnc1cc2)Nc1ccc(cc1)Cl
InChI InChI=1S/C17H12ClN5OS/c1-24-15(19)17-23-12-7-6-11-13(14(12)25-17)16(21-8-20-11)22-10-4-2-9(18)3-5-10/h2-8,19H,1H3,(H,20,21,22)
InChI Key BGXZIBSLBRKDTP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl 9-(4-chloroanilino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
Synonyms Click here for help
compound 8c [PMID 25264830] [3] | EHT 5372 [1]
Database Links Click here for help
BindingDB Ligand 50434338
ChEMBL Ligand CHEMBL2386762
GtoPdb PubChem SID 249565846
PubChem CID 71529770
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