5-BUTYL-2-(2-HYDROXY-2-PHENYL-ETHYL)-4-[2'-(1H-TETRAZOL-5-YL)-BIPHENYL-4-YLMETHYL]-2,4-DIHYDRO-[1,2,4]TRIAZOL-3-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 ALBYDBQPQVBCCO-UHFFFAOYSA-N
Smiles CCCCC1=NN(CC(O)c2ccccc2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5
InChI
InChI=1S/C28H29N7O2/c1-2-3-13-26-31-35(19-25(36)22-9-5-4-6-10-22)28(37)34(26)18-20-14-16-21(17-15-20)23-11-7-8-12-24(23)27-29-32-33-30-27/h4-12,14-17,25,36H,2-3,13,18-19H2,1H3,(H,29,30,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H29N7O2
Molecular Weight 495.58
AlogP 4.84
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 110.6
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 37.0

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
- 3.6-3.6 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 3.6-3.6 - - -

Cross References

Resources Reference
ChEMBL CHEMBL304329
PubChem 23590373
SureChEMBL SCHEMBL7396240
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