[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
Database Links
ChEMBL Ligand CHEMBL59843
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
Comments
This compound is represented here in its non-isomeric form. R and S stereoisomers are represented elsewhere. Location of of tritium is unknown.