(2S)-3-(4-HYDROXYPHENYL)-2-(2,3,4,5-TETRAACETOXY-6-(2-(6-METHOXYNAPHTHALEN-2-YL)PROPANOYLOXY)HEXYLIDENEAMINO)PROPANOIC ACID

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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 KUOUQTGAMZCRLB-VEYGTWBYSA-N
Smiles COc1ccc2cc(ccc2c1)C(C)C(=O)OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)\C=N\[C@@H](Cc3ccc(O)cc3)C(=O)O
InChI
InChI=1S/C37H41NO14/c1-20(26-9-10-28-17-30(47-6)14-11-27(28)16-26)37(46)48-19-33(50-22(3)40)35(52-24(5)42)34(51-23(4)41)32(49-21(2)39)18-38-31(36(44)45)15-25-7-12-29(43)13-8-25/h7-14,16-18,20,31-35,43H,15,19H2,1-6H3,(H,44,45)/b38-18+/t20?,31-,32?,33?,34?,35?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H41NO14
Molecular Weight 723.72
AlogP 3.7
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 22.0
Polar Surface Area 210.61
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 52.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 82.03
Rattus norvegicus
- - - - 25-67

Cross References

Resources Reference
ChEMBL CHEMBL2262326
CONTENTS