5-BUTYL-2-NAPHTHALEN-1-YLMETHYL-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-ONE

/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 FLXRPKSXQBOIGE-UHFFFAOYSA-N
Smiles CCCCC1=NN(Cc2cccc3ccccc23)C(=O)N1Cc4ccc(cc4)c5ccccc5c6nn[nH]n6
InChI
InChI=1S/C31H29N7O/c1-2-3-15-29-34-38(21-25-11-8-10-23-9-4-5-12-26(23)25)31(39)37(29)20-22-16-18-24(19-17-22)27-13-6-7-14-28(27)30-32-35-36-33-30/h4-14,16-19H,2-3,15,20-21H2,1H3,(H,32,33,35,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H29N7O
Molecular Weight 515.61
AlogP 6.26
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 90.37
Molecular species NEUTRAL
Aromatic Rings 5.0
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
- 50-50 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 50-50 - - -

Cross References

Resources Reference
ChEMBL CHEMBL87184
PubChem 14956802
SureChEMBL SCHEMBL7397307
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