(S)-N-((S)-3-AMINO-1-((3AS,5S,6R,6AS)-6-(BENZYLOXY)-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-2-(1-(FURAN-2-YL)-3-P-TOLYLUREIDO)-4-(METHYLTHIO)BUTANAMIDE

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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 DKWMNZMDJXCMND-HACFKLNRSA-N
Smiles CSCC[C@H](N(C(=O)Nc1ccc(C)cc1)c2occc2)C(=O)N[C@@H](CC(=O)N)[C@@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OCc5ccccc5
InChI
InChI=1S/C34H42N4O8S/c1-21-12-14-23(15-13-21)36-33(41)38(27-11-8-17-42-27)25(16-18-47-4)31(40)37-24(19-26(35)39)28-29(43-20-22-9-6-5-7-10-22)30-32(44-28)46-34(2,3)45-30/h5-15,17,24-25,28-30,32H,16,18-20H2,1-4H3,(H2,35,39)(H,36,41)(H,37,40)/t24-,25-,28-,29+,30-,32-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H42N4O8S
Molecular Weight 666.78
AlogP 2.53
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 14.0
Polar Surface Area 179.89
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 47.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 28

Cross References

Resources Reference
ChEMBL CHEMBL2263458
PubChem 76315843
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