[3H]pemetrexed

Ligand id: 6688

Name: [3H]pemetrexed    

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 11
Hydrogen bond donors 7
Rotatable bonds 10
Topological polar surface area 186.64
Molecular weight 428.16
XLogP -0.99
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[4,5-e]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
Comments
This compound is represented here in its non-isomeric form. R and S stereoisomers are represented elsewhere. Location of of tritium is unknown.
Database Links
ChEMBL Ligand CHEMBL59843
GtoPdb PubChem SID 178103300
PubChem CID 394493
Search Google for chemical match using the InChIKey WBXPDJSOTKVWSJ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WBXPDJSOTKVWSJ
Search UniChem for chemical match using the InChIKey WBXPDJSOTKVWSJ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone WBXPDJSOTKVWSJ

Product suppliers

Tocris
Pemetrexed
Cat. No. 6185