ML315   Click here for help

GtoPdb Ligand ID: 8162

Compound class: Synthetic organic
Comment: ML315 is a biochemical tool compound identified in the same medicinal chemistry set as compound 17 [PMID: 23642479] [1], where it is compound 35. ML315 has inhibitory activity against the CLK and DYRK kinase families.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 56.27
Molecular weight 373.04
XLogP 4.49
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1cc(CNc2ncncc2c2ccc3c(c2)OCO3)cc(c1)Cl
Isomeric SMILES Clc1cc(CNc2ncncc2c2ccc3c(c2)OCO3)cc(c1)Cl
InChI InChI=1S/C18H13Cl2N3O2/c19-13-3-11(4-14(20)6-13)7-22-18-15(8-21-9-23-18)12-1-2-16-17(5-12)25-10-24-16/h1-6,8-9H,7,10H2,(H,21,22,23)
InChI Key JQSJAVBMIMDUFO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine
Database Links Click here for help
BindingDB Ligand 50435474
ChEMBL Ligand CHEMBL1885748
GtoPdb PubChem SID 249565842
PubChem CID 46926514
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