(2R)-3-MERCAPTO-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 YXMJYKCBDQKPCF-VYWXOPRKSA-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](CS)C(=O)O
InChI
InChI=1S/C31H37NO13S/c1-16(21-7-8-23-12-24(40-6)10-9-22(23)11-21)31(39)41-14-27(43-18(3)34)29(45-20(5)36)28(44-19(4)35)26(42-17(2)33)13-32-25(15-46)30(37)38/h7-13,16,25-29,46H,14-15H2,1-6H3,(H,37,38)/b32-13+/t16?,25-,26?,27?,28?,29?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H37NO13S
Molecular Weight 663.69
AlogP 2.47
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 21.0
Polar Surface Area 229.19
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 46.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 30.41
Rattus norvegicus
- - - - 30-67

Cross References

Resources Reference
ChEMBL CHEMBL2262322
CONTENTS