N,N'-(3,3'-(DECANE-1,10-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 BAGKOBAZPHKDPG-SWMYPXFDSA-N
Smiles [O-][N+](=O)\N=C\1/N(CCCCCCCCCCN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4
InChI
InChI=1S/C28H38Cl2N10O4/c29-25-11-9-23(19-31-25)21-37-17-15-35(27(37)33-39(41)42)13-7-5-3-1-2-4-6-8-14-36-16-18-38(28(36)34-40(43)44)22-24-10-12-26(30)32-20-24/h9-12,19-20H,1-8,13-18,21-22H2/b33-27+,34-28+

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H38Cl2N10O4
Molecular Weight 649.57
AlogP 9.54
Hydrogen Bond Acceptor 12.0
Number of Rotational Bond 17.0
Polar Surface Area 155.1
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 44.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Musca domestica
- 27000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2271617
PubChem 76319753
SureChEMBL SCHEMBL5196733
CONTENTS