compound 19a [PMID: 21855335]   

GtoPdb Ligand ID: 8186

Compound class: Synthetic organic
Comment: Compound 19a is a derivative identified in a medicinal chemistry study as a potent inhibitor of the Src family kinase, protein tyrosine kinase 6 (PTK6, aka Brk) [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 103.24
Molecular weight 490.2
XLogP 3.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Clc1cc(ccc1C(=O)N1CCNCC1(C)C)Nc1nc(cn2c1ncc2c1c[nH]nc1)C1CC1
Isomeric SMILES Clc1cc(ccc1C(=O)N1CCNCC1(C)C)Nc1nc(cn2c1ncc2c1c[nH]nc1)C1CC1
InChI InChI=1S/C25H27ClN8O/c1-25(2)14-27-7-8-34(25)24(35)18-6-5-17(9-19(18)26)31-22-23-28-12-21(16-10-29-30-11-16)33(23)13-20(32-22)15-3-4-15/h5-6,9-13,15,27H,3-4,7-8,14H2,1-2H3,(H,29,30)(H,31,32)
InChI Key MEQKJTZVPMNRIL-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[2-chloro-4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-(2,2-dimethylpiperazin-1-yl)methanone
Database Links
BindingDB Ligand 50354414
ChEMBL Ligand CHEMBL1836842
GtoPdb PubChem SID 249565866
PubChem CID 56675928
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