ME0328   Click here for help

GtoPdb Ligand ID: 8468

Synonyms: compound 5b [PMID 24188023] | ME-0328
PDB Ligand
Compound class: Synthetic organic
Comment: ME0328 is an experimental probe compound which selectively inhibits the activity of poly (ADP-ribose) polymerase 3 (PARP3) [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 2
Rotatable bonds 6
Topological polar surface area 74.85
Molecular weight 321.15
XLogP 4.05
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(NC(c1ccccc1)C)CCc1nc(=O)c2c([nH]1)cccc2
Isomeric SMILES O=C(N[C@H](c1ccccc1)C)CCc1nc(=O)c2c([nH]1)cccc2
InChI InChI=1S/C19H19N3O2/c1-13(14-7-3-2-4-8-14)20-18(23)12-11-17-21-16-10-6-5-9-15(16)19(24)22-17/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,22,24)/t13-/m0/s1
InChI Key QIHBWVVVRYYYRO-ZDUSSCGKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(4-oxo-1H-quinazolin-2-yl)-N-[(1S)-1-phenylethyl]propanamide
Synonyms Click here for help
compound 5b [PMID 24188023] | ME-0328
Database Links Click here for help
CAS Registry No. 1445251-22-8
ChEMBL Ligand CHEMBL3092537
GtoPdb PubChem SID 252166678
PubChem CID 71571526
RCSB PDB Ligand MEJ
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SynPHARM 82200 (in complex with poly (ADP-ribose) polymerase 3)

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Tocris
ME 0328
Cat. No. 5054