(S)-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)-4-(METHYLTHIO)BUTANAMIDE

/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 PXPCBWYWMQNODS-GSTWNWCBSA-N
Smiles CO[C@@H]1[C@@H](O[C@H]2OC(C)(C)O[C@@H]12)[C@H](CC(=O)N)NC(=O)[C@H](CCSC)N(CCc3ccc(OC)cc3)C(=O)NCc4ccccc4
InChI
InChI=1S/C33H46N4O8S/c1-33(2)44-29-28(42-4)27(43-31(29)45-33)24(19-26(34)38)36-30(39)25(16-18-46-5)37(17-15-21-11-13-23(41-3)14-12-21)32(40)35-20-22-9-7-6-8-10-22/h6-14,24-25,27-29,31H,15-20H2,1-5H3,(H2,34,38)(H,35,40)(H,36,39)/t24-,25-,27-,28+,29-,31-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H46N4O8S
Molecular Weight 658.81
AlogP 1.55
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 16.0
Polar Surface Area 175.98
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 46.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 34

Cross References

Resources Reference
ChEMBL CHEMBL2263218
PubChem 76319515
CONTENTS