BATILOL

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Synonyms
Molecule Category Free-form
UNII 39YR661C4U
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 OGBUMNBNEWYMNJ-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCCCCCCCOCC(O)CO
InChI
InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H44O3
Molecular Weight 344.57
AlogP 6.72
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 20.0
Polar Surface Area 49.69
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - - 4.1
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 4.1-14.2

Cross References

Resources Reference
ChEMBL CHEMBL1482516
FDA SRS 39YR661C4U
PubChem 3681
SureChEMBL SCHEMBL117051
CONTENTS