(S)-3-(3-BENZYL-1-(4-METHOXYBENZYL)UREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE

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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 HZDZRPCJPOESGW-ULUWBBDRSA-N
Smiles CO[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)[C@H](CC(=O)N)N(Cc3ccc(OC)cc3)C(=O)NCc4ccccc4
InChI
InChI=1S/C27H35N3O7/c1-27(2)36-24-23(34-4)22(35-25(24)37-27)20(14-21(28)31)30(16-18-10-12-19(33-3)13-11-18)26(32)29-15-17-8-6-5-7-9-17/h5-13,20,22-25H,14-16H2,1-4H3,(H2,28,31)(H,29,32)/t20-,22+,23-,24+,25+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H35N3O7
Molecular Weight 513.58
AlogP 1.36
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 121.58
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 19
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Setaria cervi
- - - - 19

Cross References

Resources Reference
ChEMBL CHEMBL2263204
CONTENTS