Ligand id: 6837

Name: 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

1. Gangjee A, Zeng Y, McGuire JJ, Kisliuk RL. (2005)
Synthesis of classical, four-carbon bridged 5-substituted furo[2,3-d]pyrimidine and 6-substituted pyrrolo[2,3-d]pyrimidine analogues as antifolates.
J. Med. Chem., 48 (16): 5329-36. [PMID:16078850]
2. Shih C, Habeck LL, Mendelsohn LG, Chen VJ, Schultz RM. (1998)
Multiple folate enzyme inhibition: mechanism of a novel pyrrolopyrimidine-based antifolate LY231514 (MTA).
Adv. Enzyme Regul., 38: 135-52. [PMID:9762351]