(N,N'Z,N,N'Z)-N,N'-(3,3'-(ETHANE-1,2-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 CVQOTCCIWHDRIJ-FQHZWJPGSA-N
Smiles [O-][N+](=O)\N=C\1/N(CCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4
InChI
InChI=1S/C20H22Cl2N10O4/c21-17-3-1-15(11-23-17)13-29-9-7-27(19(29)25-31(33)34)5-6-28-8-10-30(20(28)26-32(35)36)14-16-2-4-18(22)24-12-16/h1-4,11-12H,5-10,13-14H2/b25-19+,26-20+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22Cl2N10O4
Molecular Weight 537.36
AlogP 6.16
Hydrogen Bond Acceptor 12.0
Number of Rotational Bond 9.0
Polar Surface Area 155.1
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 36.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Musca domestica
- 110000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2271609
PubChem 76323368
SureChEMBL SCHEMBL5194441
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