(2S)-2-(2,3,4,5-TETRAACETOXY-6-(2-(6-METHOXYNAPHTHALEN-2-YL)PROPANOYLOXY)HEXYLIDENEAMINO)PENTANEDIOIC 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 SNZGQPUJABBHBE-AEQDCJNASA-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](CCC(=O)O)C(=O)O
InChI
InChI=1S/C33H39NO15/c1-17(22-7-8-24-14-25(44-6)10-9-23(24)13-22)33(43)45-16-28(47-19(3)36)31(49-21(5)38)30(48-20(4)37)27(46-18(2)35)15-34-26(32(41)42)11-12-29(39)40/h7-10,13-15,17,26-28,30-31H,11-12,16H2,1-6H3,(H,39,40)(H,41,42)/b34-15+/t17?,26-,27?,28?,30?,31?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H39NO15
Molecular Weight 689.66
AlogP 2.09
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 23.0
Polar Surface Area 227.68
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 49.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 64.06
Rattus norvegicus
- - - - 32-66

Cross References

Resources Reference
ChEMBL CHEMBL2262330
CONTENTS