NVP‐TNKS656   Click here for help

GtoPdb Ligand ID: 10674

Synonyms: compound 43 [PMID: 23844574] | example 5 [WO2013012723A1] | NVP-TNKS-656 | NVPTNKS656 | TNK-S656 | TNKS656
Compound class: Synthetic organic
Comment: NVP‐TNKS656 is a potent and selective inhibitor of the poly(ADP-ribose) polymerase (PARP) tankyrase enzymes, that was designed by Novartis for anti-tumour potential [2]. It is active in vivo.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 104.83
Molecular weight 494.25
XLogP 1.12
No. Lipinski's rules broken 0
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Canonical SMILES COc1ccc(cc1)C(=O)C1CCN(CC1)CC(=O)N(Cc1nc2CCOCc2c(=O)[nH]1)CC1CC1
Isomeric SMILES COc1ccc(cc1)C(=O)C1CCN(CC1)CC(=O)N(Cc1nc2CCOCc2c(=O)[nH]1)CC1CC1
InChI InChI=1S/C27H34N4O5/c1-35-21-6-4-19(5-7-21)26(33)20-8-11-30(12-9-20)16-25(32)31(14-18-2-3-18)15-24-28-23-10-13-36-17-22(23)27(34)29-24/h4-7,18,20H,2-3,8-17H2,1H3,(H,28,29,34)
1. Cheung AK, Chin DN, Fan J, Miller-Moslin KM, Shultz MD, Smith TD, Tomlinson RC, Toure B-B, Visser MS. (2013)
Novel 2-piperidin-1-yl-acetamide compounds for use as tankyrase inhibitors.
Patent number: WO2013012723A1. Assignee: Novartis Ag, Chen, Zhuoliang. Priority date: 13/07/2011. Publication date: 24/01/2013.
2. Shultz MD, Cheung AK, Kirby CA, Firestone B, Fan J, Chen CH, Chen Z, Chin DN, Dipietro L, Fazal A et al.. (2013)
Identification of NVP-TNKS656: the use of structure-efficiency relationships to generate a highly potent, selective, and orally active tankyrase inhibitor.
J Med Chem, 56 (16): 6495-511. [PMID:23844574]