(2S,3R)-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-(3-BENZYL-1-(4-METHOXYPHENETHYL)UREIDO)-3-METHYLPENTANAMIDE

/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 HQIZTKIVAGVQSJ-DARIETRTSA-N
Smiles CC[C@@H](C)[C@H](N(CCc1ccc(OC)cc1)C(=O)NCc2ccccc2)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/C40H52N4O8/c1-6-26(2)33(44(22-21-27-17-19-30(48-5)20-18-27)39(47)42-24-28-13-9-7-10-14-28)37(46)43-31(23-32(41)45)34-35(49-25-29-15-11-8-12-16-29)36-38(50-34)52-40(3,4)51-36/h7-20,26,31,33-36,38H,6,21-25H2,1-5H3,(H2,41,45)(H,42,47)(H,43,46)/t26-,31+,33+,34+,35-,36+,38+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H52N4O8
Molecular Weight 716.86
AlogP 4.1
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 17.0
Polar Surface Area 150.67
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 52.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 29

Cross References

Resources Reference
ChEMBL CHEMBL2263451
PubChem 76308602
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