N-(1-(4-BENZYLPIPERAZIN-1-YL)PROPAN-2-YL)-3-NITRO-N-(PYRIDIN-2-YL)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 AYZSLGVHDIBBNE-UHFFFAOYSA-N
Smiles CC(CN1CCN(Cc2ccccc2)CC1)N(C(=O)c3cccc(c3)[N+](=O)[O-])c4ccccn4
InChI
InChI=1S/C26H29N5O3/c1-21(19-28-14-16-29(17-15-28)20-22-8-3-2-4-9-22)30(25-12-5-6-13-27-25)26(32)23-10-7-11-24(18-23)31(33)34/h2-13,18,21H,14-17,19-20H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H29N5O3
Molecular Weight 459.54
AlogP 4.16
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 85.5
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - 61.4 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 61.4 -

Cross References

Resources Reference
ChEMBL CHEMBL2297984
PubChem 2802899
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