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
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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-
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 461663496
PubChem CID 162679548
Search Google for chemical match using the InChIKey RMOTTYOBLRRJDT-XXBDBSAUSA-N
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UniChem Connectivity Search for chemical match using the InChIKey RMOTTYOBLRRJDT-XXBDBSAUSA-N