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 JKQKNMQMPPSXLE-UHFFFAOYSA-N
Smiles CCCCn1c(CCCCc2nnc(SCC(=O)OCC)n2CCCC)nnc1SCC(=O)OCC
InChI
InChI=1S/C24H40N6O4S2/c1-5-9-15-29-19(25-27-23(29)35-17-21(31)33-7-3)13-11-12-14-20-26-28-24(30(20)16-10-6-2)36-18-22(32)34-8-4/h5-18H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H40N6O4S2
Molecular Weight 540.74
AlogP 5.22
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 21.0
Polar Surface Area 164.61
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 36.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 61500-71390 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234852
PubChem 76329647