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

/static/temp/default.svg Search structure
Synonyms
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 STODEQQYGGTXOS-UHFFFAOYSA-N
Smiles CCCCN1N=C(CCCC)N(Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)C1=O
InChI
InChI=1S/C24H29N7O/c1-3-5-11-22-27-31(16-6-4-2)24(32)30(22)17-18-12-14-19(15-13-18)20-9-7-8-10-21(20)23-25-28-29-26-23/h7-10,12-15H,3-6,11,16-17H2,1-2H3,(H,25,26,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H29N7O
Molecular Weight 431.53
AlogP 5.1
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 90.37
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 32.0

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
- 2.9-5.1 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 2.9 - - -
Rattus norvegicus
- 5.1-5.1 - - -

Cross References

Resources Reference
ChEMBL CHEMBL87778
SureChEMBL SCHEMBL7398914
CONTENTS