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

View interactive charts of activity data from GtoPdb and ChEMBL (where available) across species

Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
thymidylate synthetase Mm Inhibitor Inhibition 6.4 pKi - 1
pKi 6.4 (Ki 4.18x10-7 M) [1]
thymidylate synthetase Hs Inhibitor Inhibition 6.5 pIC50 - 2
pIC50 6.5 (IC50 2.9x10-7 M) [2]