eCF506   Click here for help

GtoPdb Ligand ID: 9186

Synonyms: derivative 11a [PMID: 27115835]
PDB Ligand
Compound class: Synthetic organic
Comment: eCF506 is a potent and selective inhibitor of SRC family kinases, with activity against breast cancer cells in vitro and in vivo. Design and discovery of this compound is reported in [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 123.66
Molecular weight 510.31
XLogP 3.05
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(ccc1NC(=O)OC(C)(C)C)c1nn(c2c1c(N)ncn2)CCN1CCC(CC1)N(C)C
Isomeric SMILES COc1cc(ccc1NC(=O)OC(C)(C)C)c1nn(c2c1c(N)ncn2)CCN1CCC(CC1)N(C)C
InChI InChI=1S/C26H38N8O3/c1-26(2,3)37-25(35)30-19-8-7-17(15-20(19)36-6)22-21-23(27)28-16-29-24(21)34(31-22)14-13-33-11-9-18(10-12-33)32(4)5/h7-8,15-16,18H,9-14H2,1-6H3,(H,30,35)(H2,27,28,29)
1. Fraser C, Dawson JC, Dowling R, Houston DR, Weiss JT, Munro AF, Muir M, Harrington L, Webster SP, Frame MC et al.. (2016)
Rapid Discovery and Structure-Activity Relationships of Pyrazolopyrimidines That Potently Suppress Breast Cancer Cell Growth via SRC Kinase Inhibition with Exceptional Selectivity over ABL Kinase.
J Med Chem, 59 (10): 4697-710. [PMID:27115835]