(N,N',N,N')-N,N'-(3,3'-(2,2'-OXYBIS(ETHANE-2,1-DIYL))BIS(1-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-3-YL-2-YLIDENE))DINITRAMIDE

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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 WRHNDJITRHOSBE-ZDSKVHJSSA-N
Smiles [O-][N+](=O)\N=C/1\N(CCOCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N\[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4
InChI
InChI=1S/C22H26Cl2N10O5/c23-19-3-1-17(13-25-19)15-31-7-5-29(21(31)27-33(35)36)9-11-39-12-10-30-6-8-32(22(30)28-34(37)38)16-18-2-4-20(24)26-14-18/h1-4,13-14H,5-12,15-16H2/b27-21-,28-22-

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H26Cl2N10O5
Molecular Weight 581.41
AlogP 6.03
Hydrogen Bond Acceptor 13.0
Number of Rotational Bond 12.0
Polar Surface Area 164.33
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 39.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Musca domestica
- - - 530 -

Cross References

Resources Reference
ChEMBL CHEMBL2252496
PubChem 49844777
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