N,N'-(3,3'-(HEXANE-1,6-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 RYYRNTOJTBSRIT-HCTXVGCHSA-N
Smiles [O-][N+](=O)\N=C\1/N(CCCCCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4
InChI
InChI=1S/C24H30Cl2N10O4/c25-21-7-5-19(15-27-21)17-33-13-11-31(23(33)29-35(37)38)9-3-1-2-4-10-32-12-14-34(24(32)30-36(39)40)18-20-6-8-22(26)28-16-20/h5-8,15-16H,1-4,9-14,17-18H2/b29-23+,30-24+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H30Cl2N10O4
Molecular Weight 593.47
AlogP 7.71
Hydrogen Bond Acceptor 12.0
Number of Rotational Bond 13.0
Polar Surface Area 155.1
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 40.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Musca domestica
- 3100 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2271613
PubChem 76308814
SureChEMBL SCHEMBL5193978
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