Ligand id: 7403

Name: raltitrexed

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 5
Rotatable bonds 10
Topological polar surface area 176.31
Molecular weight 459.13
XLogP 1.39
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Bisset GM, Pawelczak K, Jackman AL, Calvert AH, Hughes LR. (1992)
Syntheses and thymidylate synthase inhibitory activity of the poly-gamma-glutamyl conjugates of N-[5-[N-(3,4-dihydro-2-methyl-4-oxoquinazolin-6-ylmethyl)-N-methylamino ]-2-thenoyl]-L-glutamic acid (ICI D1694) and other quinazoline antifolates.
J. Med. Chem., 35 (5): 859-66. [PMID:1372358]
2. Gangjee A, Zhao Y, Ihnat MA, Thorpe JE, Bailey-Downs LC, Kisliuk RL. (2012)
Novel tricyclic indeno[2,1-d]pyrimidines with dual antiangiogenic and cytotoxic activities as potent antitumor agents.
Bioorg. Med. Chem., 20 (14): 4217-25. [PMID:22739090]