BIS-[[1-(6-CHLORO-3-PYRIDINYLMETHYL)-2-NITROIMINOIMIDAZOLIDIN-3-YLMETHYL]-CARBONYLOXY]ETHANE

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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 ITSWIWMEQDUFGP-HCTXVGCHSA-N
Smiles [O-][N+](=O)\N=C/1\N(CC(=O)OCCOC(=O)CN2CCN(Cc3ccc(Cl)nc3)/C/2=N\[N+](=O)[O-])CCN1Cc4ccc(Cl)nc4
InChI
InChI=1S/C24H26Cl2N10O8/c25-19-3-1-17(11-27-19)13-31-5-7-33(23(31)29-35(39)40)15-21(37)43-9-10-44-22(38)16-34-8-6-32(24(34)30-36(41)42)14-18-2-4-20(26)28-12-18/h1-4,11-12H,5-10,13-16H2/b29-23+,30-24+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H26Cl2N10O8
Molecular Weight 653.43
AlogP 5.57
Hydrogen Bond Acceptor 16.0
Number of Rotational Bond 15.0
Polar Surface Area 207.69
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 44.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Musca domestica
- - - 1550 -

Cross References

Resources Reference
ChEMBL CHEMBL2252353
PubChem 49844778
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