(S)-METHYL 2-((2E,4E)-5-(BENZO[D][1,3]DIOXOL-5-YL)PENTA-2,4-DIENAMIDO)-3-(1H-IMIDAZOL-5-YL)PROPANOATE

/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 VRWZRFXZMYUBJY-ZHGOVRADSA-N
Smiles COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)\C=C\C=C\c2ccc3OCOc3c2
InChI
InChI=1S/C19H19N3O5/c1-25-19(24)15(9-14-10-20-11-21-14)22-18(23)5-3-2-4-13-6-7-16-17(8-13)27-12-26-16/h2-8,10-11,15H,9,12H2,1H3,(H,20,21)(H,22,23)/b4-2+,5-3+/t15-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H19N3O5
Molecular Weight 369.37
AlogP 1.38
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 102.54
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 21000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2236821
CONTENTS