(2S,3R)-N-((S)-3-AMINO-1-((3AS,5S,6R,6AS)-6-METHOXY-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 TVTQWLIMCOYZKN-MRCXCISESA-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]3OC
InChI
InChI=1S/C34H48N4O8/c1-7-21(2)27(31(40)37-25(19-26(35)39)28-29(43-6)30-32(44-28)46-34(3,4)45-30)38(18-17-22-13-15-24(42-5)16-14-22)33(41)36-20-23-11-9-8-10-12-23/h8-16,21,25,27-30,32H,7,17-20H2,1-6H3,(H2,35,39)(H,36,41)(H,37,40)/t21-,25+,27+,28+,29-,30+,32+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H48N4O8
Molecular Weight 640.77
AlogP 2.52
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 15.0
Polar Surface Area 150.67
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 46.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 18
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 18

Cross References

Resources Reference
ChEMBL CHEMBL2263216
PubChem 76308583
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