N-(3,4-DICHLOROPHENYL)-2-METHYL-3-NITROBENZAMIDE

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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 ATRMCGMFUQBVPN-UHFFFAOYSA-N
Smiles Cc1c(cccc1[N+](=O)[O-])C(=O)Nc2ccc(Cl)c(Cl)c2
InChI
InChI=1S/C14H10Cl2N2O3/c1-8-10(3-2-4-13(8)18(20)21)14(19)17-9-5-6-11(15)12(16)7-9/h2-7H,1H3,(H,17,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H10Cl2N2O3
Molecular Weight 325.15
AlogP 4.32
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 74.92
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme
- 251.19 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Plasmodium falciparum
- 251.19 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234189
PubChem 773731
ZINC ZINC00259081
CONTENTS