(S)-3-(1-(FURAN-2-YL)-3-O-TOLYLUREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE

/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 ANYVDRHBUKVULR-FZHKGVQDSA-N
Smiles CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)N(C(=O)Nc3ccccc3C)c4occc4
InChI
InChI=1S/C23H29N3O7/c1-13-8-5-6-9-14(13)25-22(28)26(17-10-7-11-30-17)15(12-16(24)27)18-19(29-4)20-21(31-18)33-23(2,3)32-20/h5-11,15,18-21H,12H2,1-4H3,(H2,24,27)(H,25,28)/t15-,18+,19-,20+,21+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H29N3O7
Molecular Weight 459.49
AlogP 1.07
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 125.49
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 25
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 25

Cross References

Resources Reference
ChEMBL CHEMBL2263202
PubChem 76312273
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