raltitrexed

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 ChEMBL and GtoPdb across species (New!)

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