| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3134466
Max Phase: Preclinical
Molecular Formula: C23H26ClN3O5S
Molecular Weight: 492.00
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1CCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)CC1
Standard InChI: InChI=1S/C23H26ClN3O5S/c1-2-31-22(29)15-9-11-26(12-10-15)16-3-5-17(6-4-16)27-14-18(32-23(27)30)13-25-21(28)19-7-8-20(24)33-19/h3-8,15,18H,2,9-14H2,1H3,(H,25,28)/t18-/m0/s1
Standard InChI Key: HJXXLWJVOUFOKH-SFHVURJKSA-N
Associated Targets(Human)
Plasma 7708 Activities
Trypsin 2137 Activities
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Thrombin 11687 Activities
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Coagulation factor X 9693 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 492.00 | Molecular Weight (Monoisotopic): 491.1282 | AlogP: 3.94 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.18 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.60 | CX Basic pKa: 4.81 | CX LogP: 3.83 | CX LogD: 3.82 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.59 | Np Likeness Score: -1.62 |
References
| 1. Trstenjak U, Ilas J, Kikelj D. (2014) Transformation of a selective factor Xa inhibitor rivaroxaban into a dual factor Xa/thrombin inhibitor by modification of the morpholin-3-one moiety, 5 (2): [10.1039/C3MD00250K] |
Source
Source(1):