4-PENTENYL(S)-(-)-2-[N-(1H-IMIDAZOL-1-YLCARBONYL)METHYLAMINO]BUTANOATE

/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 RSRVVKZOXCYALY-LBPRGKRZSA-N
Smiles CC[C@H](N(C)C(=O)n1ccnc1)C(=O)OCCCC=C
InChI
InChI=1S/C14H21N3O3/c1-4-6-7-10-20-13(18)12(5-2)16(3)14(19)17-9-8-15-11-17/h4,8-9,11-12H,1,5-7,10H2,2-3H3/t12-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H21N3O3
Molecular Weight 279.33
AlogP 2.02
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 64.43
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 20.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Fusarium fujikuroi
- - - - 2.6-87.7

Cross References

Resources Reference
ChEMBL CHEMBL2286355
PubChem 76334552
CONTENTS