2229043-40-5
Chemical Structure
NPD-039
- CAS No.: 2229043-40-5
- Formula:C27H30N4O4
- Molecular Weight:474.56
IUPAC Name: N-(2-amino-2-oxoethyl)-5'-((4aR,8aS)-3-isopropyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl)-2'-methoxy-[1,1'-biphenyl]-4-carboxamide
InChIKey: STNWAGAHKRPYDJ-LEWJYISDSA-N
SMILES: C(C)(C)N1N=C([C@@]2([C@](C1=O)(CC=CC2)[H])[H])C3=CC(=C(OC)C=C3)C4=CC=C(C(NCC(N)=O)=O)C=C4
Biological Activity: NPD-039 is a selective tetrahydrophthalazinone-class TbrPDEB1 inhibitor with a Ki of 99 nM. NPD-039 occupies the hydrophobic clamp and the parasite-specific P-pocket of TbrPDEB1, and its glycinamide tail forms direct and water-mediated hydrogen bond interactions within the P-pocket. NPD-039 can be used in related research on Human African Trypanosomiasis[1][2].
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NPD-039 | NPD-039 is a selective tetrahydrophthalazinone-class TbrPDEB1 inhibitor with a Ki of 99 nM. NPD-039 occupies the hydrophobic clamp and the parasite-specific P-pocket of TbrPDEB1, and its glycinamide tail forms direct and water-mediated hydrogen bond interactions within the P-pocket. NPD-039 can be used in related research on Human African Trypanosomiasis. | |||||||||||||||||||||
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References
- [1]. de Heuvel E, et al. Discovery of Diaryl Ether Substituted Tetrahydrophthalazinones as TbrPDEB1 Inhibitors Following Structure-Based Virtual Screening. Frontiers in chemistry. 2020;8:608030.
- [2]. Blaazer AR, et al. Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity. Journal of medicinal chemistry. 2018 May 10;61(9):3870-3888.
