compound 38k [PMID: 34351741]   Click here for help

GtoPdb Ligand ID: 11660

Compound class: Synthetic organic
Comment: Compound 38k is a potent inhibitor of vascular endothelial growth factor receptor 3 (VEGFR3) [1]. It is proposed as a novel therapeutic agent for the treatment of metastatic breast cancer. Compound 38k suppresses the VEGFR3 signalling pathway, bringing about apoptosis in target cells.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 96.08
Molecular weight 615.18
XLogP 5.37
No. Lipinski's rules broken 1
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Canonical SMILES CN1CCN(CC1)c1ccc(cc1)c1sc2c(c1)c(ncn2)N1CCN(CC1)C(=O)Nc1ccc(c(c1)C(F)(F)F)Cl
Isomeric SMILES CN1CCN(c2ccc(cc2)c2cc3c(N4CCN(C(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)CC4)ncnc3s2)CC1
InChI InChI=1S/C29H29ClF3N7OS/c1-37-8-10-38(11-9-37)21-5-2-19(3-6-21)25-17-22-26(34-18-35-27(22)42-25)39-12-14-40(15-13-39)28(41)36-20-4-7-24(30)23(16-20)29(31,32)33/h2-7,16-18H,8-15H2,1H3,(H,36,41)
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Compound class Synthetic organic
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GtoPdb PubChem SID 442878686
PubChem CID 156587562
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