4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(4-METHOXY-2-NITROPHENYL)-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 QKRCKYPLONEPDX-UHFFFAOYSA-N
Smiles CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccc(OC)cc5[N+](=O)[O-]
InChI
InChI=1S/C27H26N8O4/c1-3-4-9-25-30-34(23-15-14-20(39-2)16-24(23)35(37)38)27(36)33(25)17-18-10-12-19(13-11-18)21-7-5-6-8-22(21)26-28-31-32-29-26/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,28,29,31,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H26N8O4
Molecular Weight 526.55
AlogP 5.23
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 145.41
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 39.0

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
- 0.74 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 0.74 - - -

Cross References

Resources Reference
ChEMBL CHEMBL419483
PubChem 14956763
SureChEMBL SCHEMBL9031349
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