compound 17b [PMID: 35286086]   Click here for help

GtoPdb Ligand ID: 11941

Compound class: Synthetic organic
Comment: This compound is a gefitinib-tamoxifen hybrid molecule, that was developed to combat triple-negative breast cancer [1]. It simultaneously targets both estrogen receptor and epidermal growth factor receptor (EGFR) pathways to block cancer cell growth.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 23
Topological polar surface area 118.07
Molecular weight 845.37
XLogP 10.65
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc2ncnc(c2cc1OCCCNC(=O)CCCCCN(CCOc1ccc(cc1)/C(=C(\c1ccccc1)/CC)/c1ccc(cc1)O)C)Nc1ccc(c(c1)Cl)F
Isomeric SMILES Clc1cc(Nc2c3c(cc(c(OCCCNC(=O)CCCCCN(C)CCOc4ccc(/C(=C(\c5ccccc5)/CC)/c5ccc(O)cc5)cc4)c3)OC)ncn2)ccc1F
InChI InChI=1S/C49H53ClFN5O5/c1-4-40(34-12-7-5-8-13-34)48(35-15-20-38(57)21-16-35)36-17-22-39(23-18-36)60-29-27-56(2)26-10-6-9-14-47(58)52-25-11-28-61-46-31-41-44(32-45(46)59-3)53-33-54-49(41)55-37-19-24-43(51)42(50)30-37/h5,7-8,12-13,15-24,30-33,57H,4,6,9-11,14,25-29H2,1-3H3,(H,52,58)(H,53,54,55)/b48-40-
InChI Key RMOTTYOBLRRJDT-XXBDBSAUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(Z)-N-(3-((4-((3-Chloro-4-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)propyl)-6-((2-(4-(1-(4-hydroxyphenyl)-2-phenylbut-1-en-1-yl)phenoxy)ethyl)(methyl)amino)hexanamide
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GtoPdb PubChem SID 461663496
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