NVP-TAE684   

GtoPdb Ligand ID: 5714

Synonyms: NVP-TAE 684 | TAE-684 | TAE684
Compound class: Synthetic organic
Comment: NVP-TAE684 is a next-generation inhibitor designed to inhibit oncogenic ALK-rearranged fusion proteins involved in certain cancers. It was initially identified as a potent and selective inhibitor of the NPM-ALK fusion [2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 111.31
Molecular weight 613.26
XLogP 5.55
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(ccc1Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl)N1CCC(CC1)N1CCN(CC1)C
Isomeric SMILES COc1cc(ccc1Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl)N1CCC(CC1)N1CCN(CC1)C
InChI InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)
InChI Key QQWUGDVOUVUTOY-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel