ART558   Click here for help

GtoPdb Ligand ID: 12657

Synonyms: ART-558 | compound 22 [PMID: 36200480]
PDB Ligand
Compound class: Synthetic organic
Comment: ART558 is a small-molecule inhibitor of DNA polymerase theta (POLθ) [1]. It is suitable for in vitro investigations.
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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 5
Topological polar surface area 79.93
Molecular weight 418.41
XLogP 2.29
No. Lipinski's rules broken 0
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Canonical SMILES CC1=CC=CC(=C1)N(C)C(=O)[C@@H]2[C@@H](CCN2C3=C(C#N)C(=CC(=N3)C)C(F)(F)F)O
Isomeric SMILES CC1=CC(=CC=C1)N(C)C(=O)[C@@H]2[C@@H](CCN2C3=NC(=CC(=C3C#N)C(F)(F)F)C)O
InChI InChI=1S/C21H21F3N4O2/c1-12-5-4-6-14(9-12)27(3)20(30)18-17(29)7-8-28(18)19-15(11-25)16(21(22,23)24)10-13(2)26-19/h4-6,9-10,17-18,29H,7-8H2,1-3H3/t17-,18+/m1/s1
1. Stockley ML, Ferdinand A, Benedetti G, Blencowe P, Boyd SM, Calder M, Charles MD, Edwardes LV, Ekwuru T, Finch H et al.. (2022)
Discovery, Characterization, and Structure-Based Optimization of Small-Molecule In Vitro and In Vivo Probes for Human DNA Polymerase Theta.
J Med Chem, 65 (20): 13879-13891. [PMID:36200480]