(S)-3-(3-(3-CHLORO-4-METHYLPHENYL)UREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE

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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 PUOPVUNAOOSCGV-BMQFZULRSA-N
Smiles CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)NC(=O)Nc3ccc(C)c(Cl)c3
InChI
InChI=1S/C19H26ClN3O6/c1-9-5-6-10(7-11(9)20)22-18(25)23-12(8-13(21)24)14-15(26-4)16-17(27-14)29-19(2,3)28-16/h5-7,12,14-17H,8H2,1-4H3,(H2,21,24)(H2,22,23,25)/t12-,14+,15-,16+,17+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H26ClN3O6
Molecular Weight 427.88
AlogP 0.73
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 121.13
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 29.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 14

Cross References

Resources Reference
ChEMBL CHEMBL2263211
PubChem 76330359
CONTENTS