Ligand id: 3487

Name: atrasentan

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 13
Topological polar surface area 88.54
Molecular weight 510.27
XLogP 4.23
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Bioactivity Comments
Winn et al (1996) [6] report Ki values for the racemate, RRS (as represented here) and SSR enantiomers of atrasentan, with the conclusion that the activity of the compound resides in the RRS enantiomer. The Ki values in the table below are for the active enantiomer, but note that other values may have been generated using the racemic mixture. Opgenorth et al (1996) assessed the selectivity of atrasentan in a panel of 29 different receptor binding assays and found little non-specific antagonism [3].
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
ETA receptor Hs Antagonist Antagonist 9.2 – 10.5 pA2 - 3
pA2 9.2 – 10.5 [3]
ETA receptor Hs Antagonist Antagonist 10.5 pKi - 3,6
pKi 10.5 (Ki 3.4x10-11 M) [3,6]
Description: CHO cells expressing human ETA receptor.
ETB receptor Hs Antagonist Antagonist 6.9 pKi - 6
pKi 6.9 (Ki 1.38x10-7 M) [6]
Description: CHO cells expressing human ETB receptor.