(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-PHENETHYL-3-O-TOLYLUREIDO)-3-PHENYLPROPANAMIDE

/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 OCXJKTWAWCMREB-LINPCYMFSA-N
Smiles Cc1ccccc1NC(=O)N(CCc2ccccc2)[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(=O)N)[C@@H]4O[C@H]5OC(C)(C)O[C@H]5[C@@H]4OCc6ccccc6
InChI
InChI=1S/C42H48N4O7/c1-28-15-13-14-22-32(28)45-41(49)46(24-23-29-16-7-4-8-17-29)34(25-30-18-9-5-10-19-30)39(48)44-33(26-35(43)47)36-37(50-27-31-20-11-6-12-21-31)38-40(51-36)53-42(2,3)52-38/h4-22,33-34,36-38,40H,23-27H2,1-3H3,(H2,43,47)(H,44,48)(H,45,49)/t33-,34-,36-,37+,38-,40-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H48N4O7
Molecular Weight 720.85
AlogP 4.86
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 15.0
Polar Surface Area 141.44
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 53.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 30

Cross References

Resources Reference
ChEMBL CHEMBL2263461
CONTENTS