TERT-BUTYL 4'-((3-BUTYL-1-(2-CHLORO-5-(3-METHOXYPROPANAMIDO)PHENYL)-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 XUPVSGKRAWKIFA-UHFFFAOYSA-N
Smiles CCCCC1=NN(C(=O)N1Cc2ccc(cc2F)c3ccccc3S(=O)(=O)NC(=O)OC(C)(C)C)c4cc(NC(=O)CCOC)ccc4Cl
InChI
InChI=1S/C34H39ClFN5O7S/c1-6-7-12-30-38-41(28-20-24(15-16-26(28)35)37-31(42)17-18-47-5)33(44)40(30)21-23-14-13-22(19-27(23)36)25-10-8-9-11-29(25)49(45,46)39-32(43)48-34(2,3)4/h8-11,13-16,19-20H,6-7,12,17-18,21H2,1-5H3,(H,37,42)(H,39,43)

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H39ClFN5O7S
Molecular Weight 716.22
AlogP 6.12
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 15.0
Polar Surface Area 155.09
Molecular species ACID
Aromatic Rings 3.0
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
- 0.14-0.14 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 0.14-0.14 - - -

Cross References

Resources Reference
ChEMBL CHEMBL435811
PubChem 10395076
CONTENTS