(4-ISOPROPYL-2-METHYL-5-OXO-1-PHENYL-2,5-DIHYDRO-1H-PYRAZOL-3-YL)METHYL 2-(2-(2,3-DIMETHYLPHENYLAMINO)BENZAMIDO)ACETATE

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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 OZWVAFVSYGXOHX-UHFFFAOYSA-N
Smiles CC(C)C1=C(COC(=O)CNC(=O)c2ccccc2Nc3cccc(C)c3C)N(C)N(C1=O)c4ccccc4
InChI
InChI=1S/C31H34N4O4/c1-20(2)29-27(34(5)35(31(29)38)23-13-7-6-8-14-23)19-39-28(36)18-32-30(37)24-15-9-10-16-26(24)33-25-17-11-12-21(3)22(25)4/h6-17,20,33H,18-19H2,1-5H3,(H,32,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H34N4O4
Molecular Weight 526.63
AlogP 5.11
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 90.98
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 39.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 63.9
Rattus norvegicus
- - - - 10-85.71

Cross References

Resources Reference
ChEMBL CHEMBL2296548
PubChem 76331261
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