TQB3804   Click here for help

GtoPdb Ligand ID: 12983

Synonyms: compound 50 [PMID: 34323489] | Example 34 [WO2019015655] | TQB-3804
Compound class: Synthetic organic
Comment: TQB3804 is a fourth generation, ATP-competitive EGFR inhibitor [1]. It was designed to overcome EGFRC797S mutation-mediated resistance to third-generation irreversible inhibitors such as osimertinib.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 11
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 119.33
Molecular weight 694.61
XLogP 1.58
No. Lipinski's rules broken 2
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Canonical SMILES CC1=C(C=C(C(=C1)NC2=NC(=C(C=N2)Br)NC3=CC=C4C(=C3P(=O)(C)C)N=CC=N4)OC)N5CCC(CC5)N6CCN(C)CC6
Isomeric SMILES CC1=CC(=C(C=C1N2CCC(CC2)N3CCN(CC3)C)OC)NC4=NC=C(C(=N4)NC5=C(C6=NC=CN=C6C=C5)P(=O)(C)C)Br
InChI InChI=1S/C32H41BrN9O2P/c1-21-18-26(28(44-3)19-27(21)42-12-8-22(9-13-42)41-16-14-40(2)15-17-41)38-32-36-20-23(33)31(39-32)37-25-7-6-24-29(35-11-10-34-24)30(25)45(4,5)43/h6-7,10-11,18-20,22H,8-9,12-17H2,1-5H3,(H2,36,37,38,39)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 50 [PMID: 34323489] | Example 34 [WO2019015655] | TQB-3804
Database Links Click here for help
BindingDB Ligand 561454
CAS Registry No. 2267329-76-8 (source: PubChem)
ChEMBL Ligand CHEMBL5169450
GtoPdb PubChem SID 485206104
PubChem CID 138911391
Search Google for chemical match using the InChIKey ZYSKXRAGBGLELB-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZYSKXRAGBGLELB
UniChem Compound Search for chemical match using the InChIKey ZYSKXRAGBGLELB-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZYSKXRAGBGLELB-UHFFFAOYSA-N