compound 57 [PMID: 26155854]   Click here for help

GtoPdb Ligand ID: 8640

Compound class: Synthetic organic
Comment: Compound 57 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 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 3
Topological polar surface area 82.7
Molecular weight 349.19
XLogP 2.59
No. Lipinski's rules broken 0
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Canonical SMILES Cc1cncc(c1)c1cnc(c2c1cc(C)c(=O)[nH]2)NC1CCNCC1
Isomeric SMILES Cc1cncc(c1)c1cnc(c2c1cc(C)c(=O)[nH]2)NC1CCNCC1
InChI InChI=1S/C20H23N5O/c1-12-7-14(10-22-9-12)17-11-23-19(24-15-3-5-21-6-4-15)18-16(17)8-13(2)20(26)25-18/h7-11,15,21H,3-6H2,1-2H3,(H,23,24)(H,25,26)
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Compound class Synthetic organic
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GtoPdb PubChem SID 252166840
PubChem CID 91827383
Search Google for chemical match using the InChIKey PAGDGWOISBNVEC-UHFFFAOYSA-N
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