LOGRAN

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Molecule Category Free-form
UNII 299LHF498M
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 XOPFESVZMSQIKC-UHFFFAOYSA-N
Smiles COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1
InChI
InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H16ClN5O5S
Molecular Weight 401.83
AlogP 1.84
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 140.78
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Allium cepa
- - - - 20
Hordeum vulgare
- - - - 20
Lepidium sativum
- - - - 20
Solanum lycopersicum
- - - - 20
Triticum aestivum
- - - - 20-20

Cross References

Resources Reference
ChEMBL CHEMBL1896787
FDA SRS 299LHF498M
PubChem 73282
SureChEMBL SCHEMBL24021
CONTENTS