N-(2-CHLORO-4-METHYLPHENYL)-2-NAPHTHAMIDE

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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 LUBYVMXKSAURLT-UHFFFAOYSA-N
Smiles Cc1ccc(NC(=O)c2ccc3ccccc3c2)c(Cl)c1
InChI
InChI=1S/C18H14ClNO/c1-12-6-9-17(16(19)10-12)20-18(21)15-8-7-13-4-2-3-5-14(13)11-15/h2-11H,1H3,(H,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H14ClNO
Molecular Weight 295.76
AlogP 4.67
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 29.1
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme
- 151.36 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Plasmodium falciparum
- 151.36 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234183
PubChem 2540449
ZINC ZINC03421197
CONTENTS