| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5275039
Max Phase: Preclinical
Molecular Formula: C13H15N3O2
Molecular Weight: 245.28
Associated Items:
Representations
Canonical SMILES: Cc1cccc(OCCNC(=O)n2ccnc2)c1
Standard InChI: InChI=1S/C13H15N3O2/c1-11-3-2-4-12(9-11)18-8-6-15-13(17)16-7-5-14-10-16/h2-5,7,9-10H,6,8H2,1H3,(H,15,17)
Standard InChI Key: GOQWSTHKJNXWJE-UHFFFAOYSA-N
Associated Targets(non-human)
Cruzipain 33337 Activities
Trypanosoma cruzi 99888 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 245.28 | Molecular Weight (Monoisotopic): 245.1164 | AlogP: 1.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.55 | CX LogP: 1.22 | CX LogD: 1.22 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.84 | Np Likeness Score: -1.70 |
References
| 1. Beltran-Hortelano I, Alcolea V, Font M, Pérez-Silanes S.. (2020) The role of imidazole and benzimidazole heterocycles in Chagas disease: A review., 206 [PMID:32818869] [10.1016/j.ejmech.2020.112692] |
Source
Source(1):