N-{6-BUTYL-2-OXO-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1,2-DIHYDRO-PYRIDIN-3-YLMETHYL}-ACETAMIDE

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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 DVLNNXZAGPUVDE-UHFFFAOYSA-N
Smiles CCCCC1=CC=C(CNC(=O)C)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4
InChI
InChI=1S/C26H28N6O2/c1-3-4-7-22-15-14-21(16-27-18(2)33)26(34)32(22)17-19-10-12-20(13-11-19)23-8-5-6-9-24(23)25-28-30-31-29-25/h5-6,8-15H,3-4,7,16-17H2,1-2H3,(H,27,33)(H,28,29,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H28N6O2
Molecular Weight 456.54
AlogP 3.49
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 103.87
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 34.0

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
- 3.8-263208554.43 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 3.8-263208554.43 - - -

Cross References

Resources Reference
ChEMBL CHEMBL350645
PubChem 44374009
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