(2-{3-BUTYL-5-OXO-4-[2'-(2H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-4,5-DIHYDRO-[1,2,4]TRIAZOL-1-YL}-1-PHENYL-ETHOXY)-ACETIC ACID ETHYL ESTER

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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 HQGRCVAXUMMAKB-UHFFFAOYSA-N
Smiles CCCCC1=NN(CC(OCC(=O)OCC)c2ccccc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5
InChI
InChI=1S/C32H35N7O4/c1-3-5-15-29-35-39(21-28(25-11-7-6-8-12-25)43-22-30(40)42-4-2)32(41)38(29)20-23-16-18-24(19-17-23)26-13-9-10-14-27(26)31-33-36-37-34-31/h6-14,16-19,28H,3-5,15,20-22H2,1-2H3,(H,33,34,36,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H35N7O4
Molecular Weight 581.66
AlogP 5.31
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 15.0
Polar Surface Area 125.9
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 43.0

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
- 180-180 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 180-180 - - -

Cross References

Resources Reference
ChEMBL CHEMBL67515
PubChem 14951081
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