DrugDevCovid19

Tracking the relevant researches of CADD drug development against COVID-19

Betrixaban

ID MW HBD HBA
10275777  451.923
RB NOA Rings logP
9833.56

Function

DrugBank ID:

DB12364


Description:

Betrixaban is a non-vitamin K oral anticoagulant whose action is driven by the competitive and reversible inhibition of the factor Xa. It was selected among all lead compounds due to its low hERG channel affinity while sustaining its factor Xa inhibition capacity. Betrixaban, now developed by Portola Pharmaceuticals Inc. is prescribed as a venous thromboembolism (VTE) prophylactic for adult patients with moderate to severe restricted motility or with other risks for VTE. VTE can be manifested as deep vein thrombosis or pulmonary embolism and it is a leading cause of preventable death in hospitalized patients. [DrugBank]

Targets:

Coagulation factor X (Humans) [DrugBank]

Pharmacodynamics:

Betrixaban is an oral anticoagulant that excerts its action by preventing thrombin generation without having a direct effect on platelet aggregation 5. [DrugBank]

Structures

SMILES:

COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Betrixaban

Vina score: -8.4

Off-target analysis based on ligand similarity (Homo sapiens)

Step 1 - Target prediction for Betrixaban: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Betrixaban in the SMILES input box.

Step 2 - Blind docking for Betrixaban: CB-Dock

Tips: Click on the link to jump to the 'CB-Dock' webserver. Upload the structure file of target predicted by 'SwissTargetPrediction' and the 2D/3D structure file of Betrixaban to perform blind docking.