NKY80   Click here for help

GtoPdb Ligand ID: 5233

Synonyms: adenylyl cyclase type V Inhibitor | NKY 80 | NKY-80
Compound class: Synthetic organic
Comment: NKY80 is an adenine-like small molecule which acts as an adenylyl cyclase inhibitor, exhibiting modest selectivity for AC5/6 over other adenylyl cyclase isoforms [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 82.01
Molecular weight 229.09
XLogP -0.28
No. Lipinski's rules broken 0
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Canonical SMILES Nc1ncc2c(n1)CC(CC2=O)c1ccco1
Isomeric SMILES Nc1ncc2c(n1)CC(CC2=O)c1ccco1
InChI InChI=1S/C12H11N3O2/c13-12-14-6-8-9(15-12)4-7(5-10(8)16)11-2-1-3-17-11/h1-3,6-7H,4-5H2,(H2,13,14,15)
1. Brand CS, Hocker HJ, Gorfe AA, Cavasotto CN, Dessauer CW. (2013)
Isoform selectivity of adenylyl cyclase inhibitors: characterization of known and novel compounds.
J Pharmacol Exp Ther, 347 (2): 265-75. [PMID:24006339]
2. Onda T, Hashimoto Y, Nagai M, Kuramochi H, Saito S, Yamazaki H, Toya Y, Sakai I, Homcy CJ, Nishikawa K et al.. (2001)
Type-specific regulation of adenylyl cyclase. Selective pharmacological stimulation and inhibition of adenylyl cyclase isoforms.
J Biol Chem, 276 (51): 47785-93. [PMID:11602596]