(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-(1-(4-BROMOPHENETHYL)-3-(4-CHLOROPHENYL)UREIDO)-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 WHNKPOQMOVUBTE-OYEDPTPNSA-N
Smiles CC[C@@H](C)[C@H](N(CCc1ccc(Br)cc1)C(=O)Nc2ccc(Cl)cc2)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/C38H46BrClN4O7/c1-5-23(2)31(44(20-19-24-11-13-26(39)14-12-24)37(47)42-28-17-15-27(40)16-18-28)35(46)43-29(21-30(41)45)32-33(48-22-25-9-7-6-8-10-25)34-36(49-32)51-38(3,4)50-34/h6-18,23,29,31-34,36H,5,19-22H2,1-4H3,(H2,41,45)(H,42,47)(H,43,46)/t23-,29+,31+,32+,33-,34+,36+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H46BrClN4O7
Molecular Weight 786.15
AlogP 5.53
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 3.0
Heavy Atoms 51.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 32

Cross References

Resources Reference
ChEMBL CHEMBL2263454
CONTENTS