6-BUTYL-3-METHYL-1-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-1H-PYRIDIN-2-ONE

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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 SLOPYEAGDAPADE-UHFFFAOYSA-N
Smiles CCCCC1=CC=C(C)C(=O)N1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4
InChI
InChI=1S/C24H25N5O/c1-3-4-7-20-15-10-17(2)24(30)29(20)16-18-11-13-19(14-12-18)21-8-5-6-9-22(21)23-25-27-28-26-23/h5-6,8-15H,3-4,7,16H2,1-2H3,(H,25,26,27,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H25N5O
Molecular Weight 399.49
AlogP 4.85
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 74.77
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 30.0

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
- 6.1-163945688.53 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 6.1-163945688.53 - - -

Cross References

Resources Reference
ChEMBL CHEMBL161321
PubChem 44374330
CONTENTS