(2S,3S)-N-(3-AMINO-1-((3AS,6R,6AS)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)-3-OXOPROPYL)-2-(1-(FURAN-2-YL)-3-O-TOLYLUREIDO)-3-METHYLPENTANAMIDE

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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 WISRUCBKHFSEIT-OKKLAVRJSA-N
Smiles CC[C@H](C)[C@H](N(C(=O)Nc1ccccc1C)c2occc2)C(=O)NC(CC(=O)N)C3O[C@H]4OC(C)(C)O[C@H]4[C@@H]3OC
InChI
InChI=1S/C29H40N4O8/c1-7-16(2)22(33(21-13-10-14-38-21)28(36)32-18-12-9-8-11-17(18)3)26(35)31-19(15-20(30)34)23-24(37-6)25-27(39-23)41-29(4,5)40-25/h8-14,16,19,22-25,27H,7,15H2,1-6H3,(H2,30,34)(H,31,35)(H,32,36)/t16-,19?,22-,23?,24+,25-,27-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H40N4O8
Molecular Weight 572.65
AlogP 1.92
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 154.59
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 41.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 51

Cross References

Resources Reference
ChEMBL CHEMBL2260135
PubChem 76330074
CONTENTS