4-((2'-(2H-TETRAZOL-5-YL)BIPHENYL-4-YL)METHYL)-3-BUTYL-1-(PERFLUOROBENZYL)-1H-1,2,4-TRIAZOL-5(4H)-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 MYHNQMLUZIOCBC-UHFFFAOYSA-N
Smiles CCCCC1=NN(Cc2c(F)c(F)c(F)c(F)c2F)C(=O)N1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5
InChI
InChI=1S/C27H22F5N7O/c1-2-3-8-20-35-39(14-19-21(28)23(30)25(32)24(31)22(19)29)27(40)38(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)26-33-36-37-34-26/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,33,34,36,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H22F5N7O
Molecular Weight 555.5
AlogP 6.38
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 90.37
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 40.0

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 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 6 - - -

Cross References

Resources Reference
ChEMBL CHEMBL85765
PubChem 14956801
SureChEMBL SCHEMBL9033151
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