N-[(E)-2-(4-METHOXYPHENYL)-1-(6-NITRO-1H-BENZIMIDAZOL-2-YL)VINYL]BENZAMIDE

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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 BHQBXNPUBXAKAL-FYJGNVAPSA-N
Smiles COc1ccc(\C=C(\NC(=O)c2ccccc2)/c3nc4ccc(cc4[nH]3)[N+](=O)[O-])cc1
InChI
InChI=1S/C23H18N4O4/c1-31-18-10-7-15(8-11-18)13-21(26-23(28)16-5-3-2-4-6-16)22-24-19-12-9-17(27(29)30)14-20(19)25-22/h2-14H,1H3,(H,24,25)(H,26,28)/b21-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H18N4O4
Molecular Weight 414.41
AlogP 4.11
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 112.83
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 31.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 24.24-51.28

Cross References

Resources Reference
ChEMBL CHEMBL2237116
PubChem 76326226
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