N-((2S,3R,4E,8E)-1,3-DIHYDROXYTETRADECA-4,8-DIEN-2-YL)PALMITAMIDE

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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 RLPJXMTVDGQULJ-SYSBKPGUSA-N
Smiles CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CC\C=C\CCCCC
InChI
InChI=1S/C30H57NO3/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-30(34)31-28(27-32)29(33)25-23-21-19-17-12-10-8-6-4-2/h12,17,23,25,28-29,32-33H,3-11,13-16,18-22,24,26-27H2,1-2H3,(H,31,34)/b17-12+,25-23+/t28-,29+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H57NO3
Molecular Weight 479.78
AlogP 9.17
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 25.0
Polar Surface Area 69.56
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 34.0

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
- - - - 4.1-14.6

Cross References

Resources Reference
ChEMBL CHEMBL2259709
CONTENTS