TERT-BUTYL 4'-((1-(5-BENZAMIDO-2-BROMOPHENYL)-3-ETHYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)-3'-FLUOROBIPHENYL-2-YLSULFONYLCARBAMATE

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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 PLKVKLNGSGPVQK-UHFFFAOYSA-N
Smiles CCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)c5ccccc5)ccc4Br
InChI
InChI=1S/C35H33BrFN5O6S/c1-5-31-39-42(29-20-25(17-18-27(29)36)38-32(43)22-11-7-6-8-12-22)34(45)41(31)21-24-16-15-23(19-28(24)37)26-13-9-10-14-30(26)49(46,47)40-33(44)48-35(2,3)4/h6-20H,5,21H2,1-4H3,(H,38,43)(H,40,44)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H33BrFN5O6S
Molecular Weight 750.63
AlogP 6.98
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 145.85
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 49.0

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
- 1.5-1.5 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 1.5-1.5 - - -

Cross References

Resources Reference
ChEMBL CHEMBL273542
PubChem 10327728
SureChEMBL SCHEMBL9120532
CONTENTS