eCF506   

GtoPdb Ligand ID: 9186

Synonyms: derivative 11a [PMID: 27115835]
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].
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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)
InChI Key GMPQGWXPDRNCBL-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
tert-butyl N-[4-(4-amino-1-{2-[4-(dimethylamino)piperidin-1-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamate
Synonyms
derivative 11a [PMID: 27115835]
Database Links
GtoPdb PubChem SID 315661265
PubChem CID 121231408
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