N-[(4-CHLOROPHENYL)SULFONYL]-3-(2,4-DIMETHOXYPHENYL)-4-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-1-CARBOXAMIDE

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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 NXNWKTFITYRQQB-UHFFFAOYSA-N
Smiles COc1ccc(C2=NN(CC2c3ccccc3)C(=O)NS(=O)(=O)c4ccc(Cl)cc4)c(OC)c1
InChI
InChI=1S/C24H22ClN3O5S/c1-32-18-10-13-20(22(14-18)33-2)23-21(16-6-4-3-5-7-16)15-28(26-23)24(29)27-34(30,31)19-11-8-17(25)9-12-19/h3-14,21H,15H2,1-2H3,(H,27,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H22ClN3O5S
Molecular Weight 499.97
AlogP 4.41
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 105.68
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 0-40
Rattus norvegicus
- - - - 23.62-27.3

Cross References

Resources Reference
ChEMBL CHEMBL2237510
PubChem 76326252
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