(3-(1-OXO-1-(PYRROLIDIN-1-YL)PROPAN-2-YL)PHENYL)(PHENYL)METHYLPYRROLIDINE-1-CARBOXYLATE

/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 CZOWUCKJJKAKGZ-UHFFFAOYSA-N
Smiles CC(C(=O)N1CCCC1)c2cccc(c2)C(OC(=O)N3CCCC3)c4ccccc4
InChI
InChI=1S/C25H30N2O3/c1-19(24(28)26-14-5-6-15-26)21-12-9-13-22(18-21)23(20-10-3-2-4-11-20)30-25(29)27-16-7-8-17-27/h2-4,9-13,18-19,23H,5-8,14-17H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H30N2O3
Molecular Weight 406.52
AlogP 4.25
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 49.85
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 12.7
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Glycine max
- - - - 12.7
Homo sapiens
- 42000 - - -
Mus musculus
- 35000-41000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1171686
PubChem 46837726
CONTENTS