| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198927
Max Phase: Preclinical
Molecular Formula: C19H20Cl2N2O6
Molecular Weight: 443.28
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)COC(=O)C(CC(C)C)N2C(=O)C(Cl)=C(Cl)C2=O)cc1
Standard InChI: InChI=1S/C19H20Cl2N2O6/c1-10(2)8-13(23-17(25)15(20)16(21)18(23)26)19(27)29-9-14(24)22-11-4-6-12(28-3)7-5-11/h4-7,10,13H,8-9H2,1-3H3,(H,22,24)
Standard InChI Key: MKCLQGNEPSWOPX-UHFFFAOYSA-N
Associated Targets(non-human)
Cruzipain 33337 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 443.28 | Molecular Weight (Monoisotopic): 442.0698 | AlogP: 2.65 | #Rotatable Bonds: 8 |
| Polar Surface Area: 102.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.42 | CX Basic pKa: | CX LogP: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -1.05 |
References
| 1. Beltran-Hortelano I, Alcolea V, Font M, Pérez-Silanes S.. (2022) Examination of multiple Trypanosoma cruzi targets in a new drug discovery approach for Chagas disease., 58 [PMID:35189560] [10.1016/j.bmc.2021.116577] |
Source
Source(1):