N-(4-CHLOROPHENYL)-2-(3-(5-METHYL-3-PHENYL-1H-PYRAZOL-1-YL)-6-OXOPYRIDAZIN-1(6H)-YL)ACETAMIDE

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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 HDVKXQHLTWYLGM-UHFFFAOYSA-N
Smiles Cc1cc(nn1C2=NN(CC(=O)Nc3ccc(Cl)cc3)C(=O)C=C2)c4ccccc4
InChI
InChI=1S/C22H18ClN5O2/c1-15-13-19(16-5-3-2-4-6-16)25-28(15)20-11-12-22(30)27(26-20)14-21(29)24-18-9-7-17(23)8-10-18/h2-13H,14H2,1H3,(H,24,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18ClN5O2
Molecular Weight 419.86
AlogP 3.74
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 79.59
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 0
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 0

Cross References

Resources Reference
ChEMBL CHEMBL2261692
PubChem 11316096
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