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 DNACYUIRSRGZFB-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(cc1)N2CCN(CC2)C(=O)Cc3ccc(CCCN4Cc5cc6ccccc6nc5C4=O)cc3
InChI
InChI=1S/C32H31N5O4/c38-30(35-18-16-34(17-19-35)27-11-13-28(14-12-27)37(40)41)20-24-9-7-23(8-10-24)4-3-15-36-22-26-21-25-5-1-2-6-29(25)33-31(26)32(36)39/h1-2,5-14,21H,3-4,15-20,22H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H31N5O4
Molecular Weight 549.62
AlogP 4.95
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 102.57
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 41.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 40230 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2283040
PubChem 76327222