[3H]candesartan   

GtoPdb Ligand ID: 6907

   
Compound class: Synthetic organic
Comment: The position of the tritiated hydrogen atom is unspecified by the reference describing this compound and so the radiolabel is not shown in this structure.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 118.81
Molecular weight 440.16
XLogP 6.17
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)c(ccc2)C(=O)O
Isomeric SMILES CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)c(ccc2)C(=O)O
InChI InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
InChI Key HTQMVQVXFRQIKW-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
Database Links
ChEMBL Ligand CHEMBL1016
GtoPdb PubChem SID 178103489
PubChem CID 2541
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Tocris
Candesartan
Cat. No. 4791