ART812   Click here for help

GtoPdb Ligand ID: 12658

Synonyms: ART-812 | compound 43 [PMID: 36200480]
Compound class: Synthetic organic
Comment: ART812 is a small-molecule inhibitor of DNA polymerase theta (POLθ) [1]. It is suitable for in vivo investigations.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 93.44
Molecular weight 461.8
XLogP 1.38
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1=NC(=CC(=C1)C(F)(F)F)N2[C@@H]([C@@H]([C@@H](C2=O)O)O)C(=O)N(C)C3=CC=C(C(=C3)Cl)F
Isomeric SMILES CC1=CC(=CC(=N1)N2[C@@H]([C@@H]([C@@H](C2=O)O)O)C(=O)N(C)C3=CC(=C(C=C3)F)Cl)C(F)(F)F
InChI InChI=1S/C19H16ClF4N3O4/c1-8-5-9(19(22,23)24)6-13(25-8)27-14(15(28)16(29)18(27)31)17(30)26(2)10-3-4-12(21)11(20)7-10/h3-7,14-16,28-29H,1-2H3/t14-,15-,16-/m0/s1
InChI Key YJJOABOMFPGRED-JYJNAYRXSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S,3S,4S)-N-(3-chloro-4-fluorophenyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-5-oxopyrrolidine-2-carboxamide
Synonyms Click here for help
ART-812 | compound 43 [PMID: 36200480]
Database Links Click here for help
CAS Registry No. 2607138-82-7 (source: PubChem)
GtoPdb PubChem SID 483123206
PubChem CID 156077039
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