4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-HEXYL-1H-1,2,4-TRIAZOL-5(4H)-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 KOKLHTAATCAYDT-UHFFFAOYSA-N
Smiles CCCCCCN1N=C(CCCC)N(Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)C1=O
InChI
InChI=1S/C26H33N7O/c1-3-5-7-10-18-33-26(34)32(24(29-33)13-6-4-2)19-20-14-16-21(17-15-20)22-11-8-9-12-23(22)25-27-30-31-28-25/h8-9,11-12,14-17H,3-7,10,13,18-19H2,1-2H3,(H,27,28,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H33N7O
Molecular Weight 459.59
AlogP 6.01
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 90.37
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 34.0

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
- 8.7-8.7 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 8.7-8.7 - - -

Cross References

Resources Reference
ChEMBL CHEMBL68760
PubChem 10226439
SureChEMBL SCHEMBL7398754
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