(E)-5-((1-((2'-(1H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-2-BUTYL-1H-IMIDAZOL-5-YL)METHYLENE)-1-BUTYLIMIDAZOLIDINE-2,4-DIONE

/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 XEKDNMWGRDRXRS-KOEQRZSOSA-N
Smiles CCCCN1C(=O)NC(=O)/C/1=C\c2cnc(CCCC)n2Cc3ccc(cc3)c4ccccc4c5nn[nH]n5
InChI
InChI=1S/C29H32N8O2/c1-3-5-11-26-30-18-22(17-25-28(38)31-29(39)36(25)16-6-4-2)37(26)19-20-12-14-21(15-13-20)23-9-7-8-10-24(23)27-32-34-35-33-27/h7-10,12-15,17-18H,3-6,11,16,19H2,1-2H3,(H,31,38,39)(H,32,33,34,35)/b25-17+

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H32N8O2
Molecular Weight 524.62
AlogP 5.07
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 121.69
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 39.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Angiotensin receptor
- 2.7 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2.7 - - -

Cross References

Resources Reference
ChEMBL CHEMBL125818
PubChem 9984303
SureChEMBL SCHEMBL9166337
CONTENTS