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

/static/temp/default.svg Search structure
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 JPVXDKLKRMYQRP-SOAURICSSA-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](CCCN)C(=O)O
InChI
InChI=1S/C33H42N2O13/c1-18(23-9-10-25-15-26(43-6)12-11-24(25)14-23)33(42)44-17-29(46-20(3)37)31(48-22(5)39)30(47-21(4)38)28(45-19(2)36)16-35-27(32(40)41)8-7-13-34/h9-12,14-16,18,27-31H,7-8,13,17,34H2,1-6H3,(H,40,41)/b35-16+/t18?,27-,28?,29?,30?,31?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H42N2O13
Molecular Weight 674.69
AlogP -0.63
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 23.0
Polar Surface Area 216.41
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 48.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 82.03
Rattus norvegicus
- - - - 24-67

Cross References

Resources Reference
ChEMBL CHEMBL2262331
CONTENTS