(2R)-2,2'-(4-HYDROXY-7-OXO-5,7-DIHYDRO-2H-FURO[2,3-F]ISOINDOLE-2,6(3H)-DIYL)DIPROPANOIC 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 NMWBQDUMSFMKDB-JYHQXFQUSA-N
Smiles C[C@H](C1Cc2c(O)c3CN(C(C)C(=O)O)C(=O)c3cc2O1)C(=O)O
InChI
InChI=1S/C16H17NO7/c1-6(15(20)21)11-4-9-12(24-11)3-8-10(13(9)18)5-17(14(8)19)7(2)16(22)23/h3,6-7,11,18H,4-5H2,1-2H3,(H,20,21)(H,22,23)/t6-,7?,11?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H17NO7
Molecular Weight 335.31
AlogP 1.0
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 124.37
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 4466.84 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 4466.84 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261566
PubChem 76319365
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