TERT-BUTYL 4'-((3-BUTYL-5-OXO-1-(5-PENTANAMIDO-2-(TRIFLUOROMETHYL)PHENYL)-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)-3'-FLUOROBIPHENYL-2-YLSULFONYLCARBAMATE

/static/temp/default.svg Search structure
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 AADDKLKFCNPPIE-UHFFFAOYSA-N
Smiles CCCCC(=O)Nc1ccc(c(c1)N2N=C(CCCC)N(Cc3ccc(cc3F)c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)C2=O)C(F)(F)F
InChI
InChI=1S/C36H41F4N5O6S/c1-6-8-14-31-42-45(29-21-25(41-32(46)15-9-7-2)18-19-27(29)36(38,39)40)34(48)44(31)22-24-17-16-23(20-28(24)37)26-12-10-11-13-30(26)52(49,50)43-33(47)51-35(3,4)5/h10-13,16-21H,6-9,14-15,22H2,1-5H3,(H,41,46)(H,43,47)

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H41F4N5O6S
Molecular Weight 747.8
AlogP 8.0
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 16.0
Polar Surface Area 145.86
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 52.0

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
- 0.42-0.421 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 0.42-0.421 - - -

Cross References

Resources Reference
ChEMBL CHEMBL338434
PubChem 10032988
SureChEMBL SCHEMBL9399146
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