compound 17 [PMID: 23642479]   

GtoPdb Ligand ID: 8161

Compound class: Synthetic organic
Comment: Compound 17 is one analogue of a medicinal chemistry set designed to identify novel small-molecule inhibitors of the cdc2-like (CLK) and dual specificity tyrosine phosphorylation-regulated (DYRK) kinases [1]. This set of analogues also includes ML315.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 56.27
Molecular weight 373.04
XLogP 4.58
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Clc1cc(CNc2nccc(n2)c2ccc3c(c2)OCO3)cc(c1)Cl
Isomeric SMILES Clc1cc(CNc2nccc(n2)c2ccc3c(c2)OCO3)cc(c1)Cl
InChI InChI=1S/C18H13Cl2N3O2/c19-13-5-11(6-14(20)8-13)9-22-18-21-4-3-15(23-18)12-1-2-16-17(7-12)25-10-24-16/h1-8H,9-10H2,(H,21,22,23)
InChI Key FFJGYBJUQCZAAY-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-2-amine
Database Links
ChEMBL Ligand CHEMBL2392364
GtoPdb PubChem SID 249565841
PubChem CID 46926513
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