TRIDEMORPH

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Molecule Category Free-form
UNII 0YZ4Z668EY
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 YTOPFCCWCSOHFV-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCCN1CC(C)OC(C)C1
InChI
InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H39NO
Molecular Weight 297.52
AlogP 6.2
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 12.47
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 21.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Zea mays
- 400-25000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2286765
FDA SRS 0YZ4Z668EY
PubChem 32518
SureChEMBL SCHEMBL28670
CONTENTS