ETHYL 3-(4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)-4-OXO-4-PHENYLBUTANOATE

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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 HPXVKCMIUUXJFU-UHFFFAOYSA-N
Smiles CCCCC1=NN(C(CC(=O)OCC)C(=O)c2ccccc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5
InChI
InChI=1S/C32H33N7O4/c1-3-5-15-28-35-39(27(20-29(40)43-4-2)30(41)24-11-7-6-8-12-24)32(42)38(28)21-22-16-18-23(19-17-22)25-13-9-10-14-26(25)31-33-36-37-34-31/h6-14,16-19,27H,3-5,15,20-21H2,1-2H3,(H,33,34,36,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H33N7O4
Molecular Weight 579.65
AlogP 5.47
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 14.0
Polar Surface Area 133.73
Molecular species ACID
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
- 36-36 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 36-36 - - -

Cross References

Resources Reference
ChEMBL CHEMBL308416
SureChEMBL SCHEMBL7397594
CONTENTS