[3H]bag-2

Ligand id: 8506

Name: [3H]bag-2    

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 65.98
Molecular weight 374.2
XLogP 8.82
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[4-[2-[5-(cyclopentylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
Database Links
ChEMBL Ligand CHEMBL1084942
GtoPdb PubChem SID 252166714
PubChem CID 25025654
Search Google for chemical match using the InChIKey OENIXTHWZWFYIV-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OENIXTHWZWFYIV
Search UniChem for chemical match using the InChIKey OENIXTHWZWFYIV-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone OENIXTHWZWFYIV
Comments
Bag-2 is a non-peptide agonist of the bombesin BB3 receptor. The name provided for this tritiated version of the compound in the originating article is 4'-{2-[5-(cyclopentyl-methyl)-1H-imidazol-2-yl]-1,2-ditritium-ethyl}biphenyl-2-carboxylic acid [1]. We show the structure for the un-labelled molecule, without specifying location of the tritium atoms. See the bag-2 page for further details about this ligand.