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

/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 CTCYKZLAPSMDCH-UHFFFAOYSA-N
Smiles CCCCC1=NN(Cc2ccc(cc2)C(=O)OC)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5
InChI
InChI=1S/C29H29N7O3/c1-3-4-9-26-32-36(19-21-12-16-23(17-13-21)28(37)39-2)29(38)35(26)18-20-10-14-22(15-11-20)24-7-5-6-8-25(24)27-30-33-34-31-27/h5-8,10-17H,3-4,9,18-19H2,1-2H3,(H,30,31,33,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H29N7O3
Molecular Weight 523.59
AlogP 5.21
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 116.67
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 39.0

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
- 23 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 23 - - -

Cross References

Resources Reference
ChEMBL CHEMBL87885
PubChem 14956797
CONTENTS