3-(((9H-FLUOREN-9-YL)METHOXY)CARBONYLAMINO)-3-((5R,6S)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-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 QYJGDEROKVTQQM-WZNAITLGSA-N
Smiles CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)C(CC(=O)O)NC(=O)OCC3c4ccccc4c5ccccc35
InChI
InChI=1S/C26H29NO8/c1-26(2)34-23-22(31-3)21(33-24(23)35-26)19(12-20(28)29)27-25(30)32-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19,21-24H,12-13H2,1-3H3,(H,27,30)(H,28,29)/t19?,21-,22+,23-,24-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H29NO8
Molecular Weight 483.51
AlogP 2.22
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 112.55
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 42
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 8-42

Cross References

Resources Reference
ChEMBL CHEMBL2259684
PubChem 76326411
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