[3H]A81988   Click here for help

GtoPdb Ligand ID: 3938

Synonyms: [3H]-A81988
 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 107.89
Molecular weight 414.18
XLogP 6.09
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCN(c1ncccc1C(=O)O)Cc1ccc(cc1)c1ccccc1c1nnn[nH]1
Isomeric SMILES CCCN(c1ncccc1C(=O)O)Cc1ccc(cc1)c1ccccc1c1nnn[nH]1
InChI InChI=1S/C23H22N6O2/c1-2-14-29(22-20(23(30)31)8-5-13-24-22)15-16-9-11-17(12-10-16)18-6-3-4-7-19(18)21-25-27-28-26-21/h3-13H,2,14-15H2,1H3,(H,30,31)(H,25,26,27,28)
InChI Key DLMNZGAILMQDHA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
Synonyms Click here for help
[3H]-A81988
Database Links Click here for help
ChEMBL Ligand CHEMBL416477
GtoPdb PubChem SID 178100766
PubChem CID 132387
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