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)ACETIC ACID

/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 RGLJSZWMSYPTER-UHFFFAOYSA-N
Smiles CCCCC1=NN(CC(=O)O)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4
InChI
InChI=1S/C22H23N7O3/c1-2-3-8-19-25-29(14-20(30)31)22(32)28(19)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-23-26-27-24-21/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,30,31)(H,23,24,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23N7O3
Molecular Weight 433.46
AlogP 3.25
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 127.67
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 32.0

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
- 91-91 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 91-91 - - -

Cross References

Resources Reference
ChEMBL CHEMBL68582
PubChem 14951065
SureChEMBL SCHEMBL7398483
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