4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(3-METHOXYPHENYL)-1H-1,2,4-TRIAZOL-5(4H)-ONE

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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 DPFCLXCSWUMENA-UHFFFAOYSA-N
Smiles CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5cccc(OC)c5
InChI
InChI=1S/C27H27N7O2/c1-3-4-12-25-30-34(21-8-7-9-22(17-21)36-2)27(35)33(25)18-19-13-15-20(16-14-19)23-10-5-6-11-24(23)26-28-31-32-29-26/h5-11,13-17H,3-4,12,18H2,1-2H3,(H,28,29,31,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H27N7O2
Molecular Weight 481.55
AlogP 5.33
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 99.6
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 36.0

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
- 15 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 15 - - -

Cross References

Resources Reference
ChEMBL CHEMBL86255
PubChem 14956744
SureChEMBL SCHEMBL9033306
CONTENTS