TERT-BUTYL 4'-((1-(2-BROMO-5-PENTANAMIDOPHENYL)-3-METHYL-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 IJGCUOYSJNXEAC-UHFFFAOYSA-N
Smiles CCCCC(=O)Nc1ccc(Br)c(c1)N2N=C(C)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O
InChI
InChI=1S/C32H35BrFN5O6S/c1-6-7-12-29(40)35-23-15-16-25(33)27(18-23)39-31(42)38(20(2)36-39)19-22-14-13-21(17-26(22)34)24-10-8-9-11-28(24)46(43,44)37-30(41)45-32(3,4)5/h8-11,13-18H,6-7,12,19H2,1-5H3,(H,35,40)(H,37,41)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H35BrFN5O6S
Molecular Weight 716.62
AlogP 6.22
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 145.86
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 46.0

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
- 0.38-0.38 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 0.38-0.38 - - -

Cross References

Resources Reference
ChEMBL CHEMBL333224
PubChem 10349897
SureChEMBL SCHEMBL9121276
CONTENTS