2-(4-AMINO-5-(4-HYDROXYPHENETHYL)-4H-1,2,4-TRIAZOL-3-YLTHIO)-1-(5-PHENYL-3-(THIOPHEN-2-YL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)ETHANONE

/static/temp/default.svg Search structure
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 FPZYECCAMBRJJL-UHFFFAOYSA-N
Smiles Nn1c(CCc2ccc(O)cc2)nnc1SCC(=O)N3N=C(CC3c4ccccc4)c5cccs5
InChI
InChI=1S/C25H24N6O2S2/c26-30-23(13-10-17-8-11-19(32)12-9-17)27-28-25(30)35-16-24(33)31-21(18-5-2-1-3-6-18)15-20(29-31)22-7-4-14-34-22/h1-9,11-12,14,21,32H,10,13,15-16,26H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H24N6O2S2
Molecular Weight 504.63
AlogP 4.35
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 163.17
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 35.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 66.6-79.2

Cross References

Resources Reference
ChEMBL CHEMBL1242715
PubChem 46933821
CONTENTS