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

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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 BQUFIDVGYDHRKS-UHFFFAOYSA-N
Smiles CCCCC1=NN(CCCCC(=O)OC)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4
InChI
InChI=1S/C26H31N7O3/c1-3-4-11-23-29-33(17-8-7-12-24(34)36-2)26(35)32(23)18-19-13-15-20(16-14-19)21-9-5-6-10-22(21)25-27-30-31-28-25/h5-6,9-10,13-16H,3-4,7-8,11-12,17-18H2,1-2H3,(H,27,28,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H31N7O3
Molecular Weight 489.57
AlogP 4.5
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 116.67
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 36.0

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
- 4.4-4.4 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 4.4-4.4 - - -

Cross References

Resources Reference
ChEMBL CHEMBL66173
PubChem 14951067
SureChEMBL SCHEMBL7396576
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