[3H]irbesartan   Click here for help

GtoPdb Ligand ID: 6908

 Ligand is labelled  Ligand is radioactive
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.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 87.13
Molecular weight 428.23
XLogP 6.06
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCC1=NC2(C(=O)N1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CCCC2
Isomeric SMILES CCCCC1=NC2(C(=O)N1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CCCC2
InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
InChI Key YOSHYTLCDANDAN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
Database Links Click here for help
ChEMBL Ligand CHEMBL1513
DrugCentral Ligand 1481
GtoPdb PubChem SID 178103490
PubChem CID 3749
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Tocris
Irbesartan
Cat. No. 5798