(R)-N-((2S,3R,E)-1,3-DIHYDROXYHEPTADEC-5-EN-2-YL)-2-HYDROXYICOSANAMIDE

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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 JHNJAIDCYOHEIK-DPBOJADASA-N
Smiles CCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)C\C=C\CCCCCCCCCCC
InChI
InChI=1S/C37H73NO4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36(41)37(42)38-34(33-39)35(40)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h27,29,34-36,39-41H,3-26,28,30-33H2,1-2H3,(H,38,42)/b29-27+/t34-,35+,36+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H73NO4
Molecular Weight 595.98
AlogP 11.89
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 33.0
Polar Surface Area 89.79
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 42.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- - - - 1.3
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 1.3-10.2

Cross References

Resources Reference
ChEMBL CHEMBL2259710
PubChem 76315526
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