5-BUTYL-2-(2-CYCLOHEXYL-ETHYL)-4-[2'-(1H-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 PLKYORHAFQIEEY-UHFFFAOYSA-N
Smiles CCCCC1=NN(CCC2CCCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5
InChI
InChI=1S/C28H35N7O/c1-2-3-13-26-31-35(19-18-21-9-5-4-6-10-21)28(36)34(26)20-22-14-16-23(17-15-22)24-11-7-8-12-25(24)27-29-32-33-30-27/h7-8,11-12,14-17,21H,2-6,9-10,13,18-20H2,1H3,(H,29,30,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H35N7O
Molecular Weight 485.62
AlogP 6.35
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 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
- 18-18 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 18-18 - - -

Cross References

Resources Reference
ChEMBL CHEMBL306882
PubChem 10140958
SureChEMBL SCHEMBL7397403
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