(S)-3-(3-(3-ACETYLPHENYL)-1-BENZYLUREIDO)-3-((3AR,5R,6S,6AR)-6-METHOXY-2,2-DIMETHYLTETRAHYDROFURO[3,2-D][1,3]DIOXOL-5-YL)PROPANAMIDE

/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 ZZCQNGRIIQCFCN-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(Cc3ccccc3)C(=O)Nc4cccc(c4)C(=O)C
InChI
InChI=1S/C27H33N3O7/c1-16(31)18-11-8-12-19(13-18)29-26(33)30(15-17-9-6-5-7-10-17)20(14-21(28)32)22-23(34-4)24-25(35-22)37-27(2,3)36-24/h5-13,20,22-25H,14-15H2,1-4H3,(H2,28,32)(H,29,33)/t20-,22+,23-,24+,25+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H33N3O7
Molecular Weight 511.57
AlogP 1.11
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 129.41
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 14
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 18
Setaria cervi
- - - - 14-82

Cross References

Resources Reference
ChEMBL CHEMBL2263198
PubChem 76330355
CONTENTS