(2R)-2-(6-(CARBOXYMETHYL)-4-HYDROXY-5,7-DIOXO-3,5,6,7-TETRAHYDRO-2H-FURO[2,3-F]ISOINDOL-2-YL)PROPANOIC ACID

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key STECRJVPIXRLSR-RUQIKYNFSA-N
Smiles C[C@H](C1Cc2c(O)c3C(=O)N(CC(=O)O)C(=O)c3cc2O1)C(=O)O
InChI
InChI=1S/C15H13NO8/c1-5(15(22)23)8-2-6-9(24-8)3-7-11(12(6)19)14(21)16(13(7)20)4-10(17)18/h3,5,8,19H,2,4H2,1H3,(H,17,18)(H,22,23)/t5-,8?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H13NO8
Molecular Weight 335.27
AlogP 0.38
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 141.44
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 446.68 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 446.68 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261568
PubChem 76319366
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