N-(4-((3-BUTYL-5-(4-CHLOROBENZYLSULFONYL)-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 PFWKGVRODKMEPZ-UHFFFAOYSA-N
Smiles CCCCc1nnc(n1Cc2ccc(NC(=O)c3ccccc3c4nnn[nH]4)cc2)S(=O)(=O)Cc5ccc(Cl)cc5
InChI
InChI=1S/C28H27ClN8O3S/c1-2-3-8-25-31-34-28(41(39,40)18-20-9-13-21(29)14-10-20)37(25)17-19-11-15-22(16-12-19)30-27(38)24-7-5-4-6-23(24)26-32-35-36-33-26/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,30,38)(H,32,33,35,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H27ClN8O3S
Molecular Weight 591.08
AlogP 4.95
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 156.79
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 41.0

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
- 48 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 48 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2237604
PubChem 76329884
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