| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267889
Max Phase: Preclinical
Molecular Formula: C11H14N4O3
Molecular Weight: 250.26
Associated Items:
Representations
Canonical SMILES: Cn1c([N+](=O)[O-])cnc1C1=NOC2CCCCC12
Standard InChI: InChI=1S/C11H14N4O3/c1-14-9(15(16)17)6-12-11(14)10-7-4-2-3-5-8(7)18-13-10/h6-8H,2-5H2,1H3
Standard InChI Key: SPUUHYKZDFCYGW-UHFFFAOYSA-N
Associated Targets(non-human)
Trypanosoma cruzi 99888 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: 250.26 | Molecular Weight (Monoisotopic): 250.1066 | AlogP: 1.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 82.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.81 | CX LogP: 1.83 | CX LogD: 1.83 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.59 | Np Likeness Score: -0.64 |
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):