2-(2-(4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)-1-PHENYLETHOXY)ACETIC ACID

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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 JAGXPZDGVFWJIA-UHFFFAOYSA-N
Smiles CCCCC1=NN(CC(OCC(=O)O)c2ccccc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5
InChI
InChI=1S/C30H31N7O4/c1-2-3-13-27-33-37(19-26(41-20-28(38)39)23-9-5-4-6-10-23)30(40)36(27)18-21-14-16-22(17-15-21)24-11-7-8-12-25(24)29-31-34-35-32-29/h4-12,14-17,26H,2-3,13,18-20H2,1H3,(H,38,39)(H,31,32,34,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H31N7O4
Molecular Weight 553.61
AlogP 4.73
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 136.9
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 41.0

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
- 30-30 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 30-30 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234572
PubChem 14951082
SureChEMBL SCHEMBL7394404
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