BLASTICIDIN_S

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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 CXNPLSGKWMLZPZ-ZNIXKSQXSA-N
Smiles CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)C(=N)N
InChI
InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9-,10-,13+,14-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H26N8O5
Molecular Weight 422.44
AlogP -5.42
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 213.45
Molecular species ZWITTERION
Aromatic Rings 0.0
Heavy Atoms 30.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Magnaporthe grisea
- - - - 25.2-100

Cross References

Resources Reference
ChEMBL CHEMBL476894
PDB BLS
PubChem 170012
SureChEMBL SCHEMBL73841
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