N-(4-CHLOROPHENYL)-2-(3-(3,5-DIMETHYL-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 YDXIDVMLHSYVGB-UHFFFAOYSA-N
Smiles Cc1cc(C)n(n1)C2=NN(CC(=O)Nc3ccc(Cl)cc3)C(=O)C=C2
InChI
InChI=1S/C17H16ClN5O2/c1-11-9-12(2)23(20-11)15-7-8-17(25)22(21-15)10-16(24)19-14-5-3-13(18)4-6-14/h3-9H,10H2,1-2H3,(H,19,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H16ClN5O2
Molecular Weight 357.79
AlogP 2.08
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 79.59
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

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 CHEMBL2261946
PubChem 11530542
ZINC ZINC40282833
CONTENTS