N-(4-((3-(2-(1H-TETRAZOL-5-YL)BENZYLTHIO)-5-BUTYL-4H-1,2,4-TRIAZOL-4-YL)METHYL)PHENYL)-2-(1H-TETRAZOL-5-YL)BENZAMIDE

/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 HCVQVBOACLGIHJ-UHFFFAOYSA-N
Smiles CCCCc1nnc(SCc2ccccc2c3nnn[nH]3)n1Cc4ccc(NC(=O)c5ccccc5c6nnn[nH]6)cc4
InChI
InChI=1S/C29H28N12OS/c1-2-3-12-25-31-36-29(43-18-20-8-4-5-9-22(20)26-32-37-38-33-26)41(25)17-19-13-15-21(16-14-19)30-28(42)24-11-7-6-10-23(24)27-34-39-40-35-27/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,30,42)(H,32,33,37,38)(H,34,35,39,40)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H28N12OS
Molecular Weight 592.68
AlogP 4.33
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 194.02
Molecular species ACID
Aromatic Rings 6.0
Heavy Atoms 43.0

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
- 1.4 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 1.4 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2237602
PubChem 76311803
CONTENTS