2-(4-AMINO-5-(4-HYDROXYPHENETHYL)-4H-1,2,4-TRIAZOL-3-YLTHIO)-1-(5-(BENZO[D][1,3]DIOXOL-5-YL)-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 UDBHZLZVKCUBEY-UHFFFAOYSA-N
Smiles Nn1c(CCc2ccc(O)cc2)nnc1SCC(=O)N3N=C(CC3c4ccc5OCOc5c4)c6cccs6
InChI
InChI=1S/C26H24N6O4S2/c27-31-24(10-5-16-3-7-18(33)8-4-16)28-29-26(31)38-14-25(34)32-20(13-19(30-32)23-2-1-11-37-23)17-6-9-21-22(12-17)36-15-35-21/h1-4,6-9,11-12,20,33H,5,10,13-15,27H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H24N6O4S2
Molecular Weight 548.64
AlogP 4.12
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 181.63
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 38.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 32-37.3

Cross References

Resources Reference
ChEMBL CHEMBL1241545
PubChem 46933968
CONTENTS