NINGNANMYCIN

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Synonyms
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 AMNAZJFEONUVTD-KEWDHRJRSA-N
Smiles CNCC(=O)N[C@@H](CO)C(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1C(=O)N)N2C=CC(=NC2=O)N
InChI
InChI=1S/C16H25N7O8/c1-19-4-8(25)20-6(5-24)14(29)22-9-10(26)11(27)15(31-12(9)13(18)28)23-3-2-7(17)21-16(23)30/h2-3,6,9-12,15,19,24,26-27H,4-5H2,1H3,(H2,18,28)(H,20,25)(H,22,29)(H2,17,21,30)/t6-,9-,10-,11+,12-,15+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H25N7O8
Molecular Weight 443.41
AlogP -5.55
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 8.0
Polar Surface Area 241.92
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 31.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
129000-135000 117300 - - 18.9-96

Cross References

Resources Reference
ChEMBL CHEMBL458302
PubChem 44588235
CONTENTS