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

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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 JWQLWOLBSUWETO-UHFFFAOYSA-N
Smiles CCCCc1nnc(SCCc2ccccc2)n1Cc3ccc(NC(=O)c4ccccc4c5nnn[nH]5)cc3
InChI
InChI=1S/C29H30N8OS/c1-2-3-13-26-31-34-29(39-19-18-21-9-5-4-6-10-21)37(26)20-22-14-16-23(17-15-22)30-28(38)25-12-8-7-11-24(25)27-32-35-36-33-27/h4-12,14-17H,2-3,13,18-20H2,1H3,(H,30,38)(H,32,33,35,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H30N8OS
Molecular Weight 538.67
AlogP 5.63
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 139.57
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 39.0

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
- 35 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 35 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2237589
PubChem 76329882
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