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 ZTICLBINCVAKSL-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)C2SC(=N2)N3N=C(CC3c4c(F)cccc4F)c5ccccc5
InChI
InChI=1S/C24H19F2N3S/c1-15-10-12-17(13-11-15)23-27-24(30-23)29-21(22-18(25)8-5-9-19(22)26)14-20(28-29)16-6-3-2-4-7-16/h2-13,21,23H,14H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H19F2N3S
Molecular Weight 419.49
AlogP 6.71
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 53.26
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3220-6590 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296939
PubChem 76334881