2-(2-NITRO-PHENYL)-5-PENTYL-4-[2'-(2H-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 QGMXISZCSJUNBU-UHFFFAOYSA-N
Smiles CCCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5[N+](=O)[O-]
InChI
InChI=1S/C27H26N8O3/c1-2-3-4-13-25-30-34(23-11-7-8-12-24(23)35(37)38)27(36)33(25)18-19-14-16-20(17-15-19)21-9-5-6-10-22(21)26-28-31-32-29-26/h5-12,14-17H,2-4,13,18H2,1H3,(H,28,29,31,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H26N8O3
Molecular Weight 510.55
AlogP 5.7
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 136.18
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 38.0

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
- 0.93 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 0.93 - - -

Cross References

Resources Reference
ChEMBL CHEMBL312913
PubChem 14956772
SureChEMBL SCHEMBL9031545
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