(2S)-3-(1H-INDOL-3-YL)-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 NIUUWPUFPNMJEJ-CZGZLYPUSA-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](Cc3c[nH]c4ccccc34)C(=O)O
InChI
InChI=1S/C39H42N2O13/c1-21(26-11-12-28-16-30(49-6)14-13-27(28)15-26)39(48)50-20-35(52-23(3)43)37(54-25(5)45)36(53-24(4)44)34(51-22(2)42)19-41-33(38(46)47)17-29-18-40-32-10-8-7-9-31(29)32/h7-16,18-19,21,33-37,40H,17,20H2,1-6H3,(H,46,47)/b41-19+/t21?,33-,34?,35?,36?,37?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H42N2O13
Molecular Weight 746.76
AlogP 4.23
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 22.0
Polar Surface Area 206.17
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 54.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 73.74
Rattus norvegicus
- - - - 16-70

Cross References

Resources Reference
ChEMBL CHEMBL2262328
CONTENTS