5-BUTYL-2-METHYL-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-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 PZARVXWVGIUWJQ-UHFFFAOYSA-N
Smiles CCCCC1=NN(C)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4
InChI
InChI=1S/C21H23N7O/c1-3-4-9-19-24-27(2)21(29)28(19)14-15-10-12-16(13-11-15)17-7-5-6-8-18(17)20-22-25-26-23-20/h5-8,10-13H,3-4,9,14H2,1-2H3,(H,22,23,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H23N7O
Molecular Weight 389.45
AlogP 3.77
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 90.37
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 29.0

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
- 70 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 70 - - -

Cross References

Resources Reference
ChEMBL CHEMBL313017
PubChem 14956776
SureChEMBL SCHEMBL9030436
CONTENTS