N-PHENETHYL-3-[5-(4-CHLOROPHENYL)-1-(6-CHLOROPYRIDAZIN-3-YL)-1H-PYRAZOL-3-YL]PROPANAMIDE

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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 XHJVIVCLTGVSRE-UHFFFAOYSA-N
Smiles Clc1ccc(cc1)c2cc(CCC(=O)NCCc3ccccc3)nn2c4ccc(Cl)nn4
InChI
InChI=1S/C24H21Cl2N5O/c25-19-8-6-18(7-9-19)21-16-20(30-31(21)23-12-11-22(26)28-29-23)10-13-24(32)27-15-14-17-4-2-1-3-5-17/h1-9,11-12,16H,10,13-15H2,(H,27,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H21Cl2N5O
Molecular Weight 466.36
AlogP 5.94
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 72.7
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 32.0

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 CHEMBL2261685
PubChem 76330239
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