3-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoic acid - CAS 420846-72-6
Catalog: |
BB025036 |
Product Name: |
3-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoic acid |
CAS: |
420846-72-6 |
Synonyms: |
3-[(4-Oxo-3,4-dihydro-1-phthalazinyl)methyl]benzoic acid |
IUPAC Name: | 3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid |
Description: | 3-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoic acid is an impurity of olaparib, which selectively binds and inhibits PARP, inhibiting PARP-mediated repair of single-strand DNA breaks. |
Molecular Weight: | 280.28 |
Molecular Formula: | C16H12N2O3 |
Canonical SMILES: | C1=CC=C2C(=C1)C(=NNC2=O)CC3=CC(=CC=C3)C(=O)O |
InChI: | InChI=1S/C16H12N2O3/c19-15-13-7-2-1-6-12(13)14(17-18-15)9-10-4-3-5-11(8-10)16(20)21/h1-8H,9H2,(H,18,19)(H,20,21) |
InChI Key: | LOEQJTGFMWZFBM-UHFFFAOYSA-N |
Density: | 1.4±0.1 g/cm3 |
LogP: | 2.21210 |
Publication Number | Title | Priority Date |
WO-2019186135-A1 | Radiolabelled compound | 20180327 |
EP-3774699-A1 | Radiolabelled compound | 20180327 |
US-2021284613-A1 | Radiolabelled compound | 20180327 |
AU-2016249437-A1 | Heterocyclic-imidazole compounds, pharmaceutical compositions thereof, preparation method therefor and use thereof | 20150417 |
AU-2016249437-B2 | Heterocyclic-imidazole compounds, pharmaceutical compositions thereof, preparation method therefor and use thereof | 20150417 |
Complexity: | 460 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 280.08479225 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 280.08479225 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 78.8 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.1 |
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