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

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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 RVAJKUWZAXLXGY-AWGJQOPUSA-N
Smiles C[C@H](C1Cc2c(O)c3C(=O)NC(=O)c3cc2O1)C(=O)O
InChI
InChI=1S/C13H11NO6/c1-4(13(18)19)7-2-5-8(20-7)3-6-9(10(5)15)12(17)14-11(6)16/h3-4,7,15H,2H2,1H3,(H,18,19)(H,14,16,17)/t4-,7?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H11NO6
Molecular Weight 277.23
AlogP 0.69
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 112.93
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 20.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 5370.32 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 5370.32 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261567
PubChem 76326558
SureChEMBL SCHEMBL15144869
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