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 ULXQBBYKPSETDR-UHFFFAOYSA-N
Smiles CCN(CC)C(=O)Sc1nnc(CCCCc2nnc(SC(=O)N(CC)CC)n2c3ccc(C)cc3)n1c4ccc(C)cc4
InChI
InChI=1S/C32H42N8O2S2/c1-7-37(8-2)31(41)43-29-35-33-27(39(29)25-19-15-23(5)16-20-25)13-11-12-14-28-34-36-30(44-32(42)38(9-3)10-4)40(28)26-21-17-24(6)18-22-26/h15-22H,7-14H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H42N8O2S2
Molecular Weight 634.86
AlogP 7.94
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 15.0
Polar Surface Area 152.63
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 44.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3230-8170 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234862
PubChem 56929211