compound 60 [PMID: 26155854]   Click here for help

GtoPdb Ligand ID: 8641

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 60 is reported as a novel low-micromolar inhibitor of ATPase family, AAA domain containing 2 (ATAD2) [1]. This compound has little selectivity over other BET domains tested so further optimisation would be required to optimise the selectivity profile
ATAD2 inhibitors are being investigated for their potential anti-cancer effects.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 91.93
Molecular weight 365.19
XLogP 2.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cncc(c1)c1cnc(c2c1cc(C)c(=O)[nH]2)NC1CCNCC1
Isomeric SMILES COc1cncc(c1)c1cnc(c2c1cc(C)c(=O)[nH]2)NC1CCNCC1
InChI InChI=1S/C20H23N5O2/c1-12-7-16-17(13-8-15(27-2)10-22-9-13)11-23-19(18(16)25-20(12)26)24-14-3-5-21-6-4-14/h7-11,14,21H,3-6H2,1-2H3,(H,23,24)(H,25,26)
InChI Key FPQQERRFPULCIK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-(5-methoxypyridin-3-yl)-3-methyl-8-[(piperidin-4-yl)amino]-1,2-dihydro-1,7-naphthyridin-2-one
Database Links Click here for help
GtoPdb PubChem SID 252166841
PubChem CID 91820725
RCSB PDB Ligand NP8
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SynPHARM 82521 (in complex with ATPase family, AAA domain containing 2)