| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268536
Max Phase: Preclinical
Molecular Formula: C65H48Cl2N4O5
Molecular Weight: 488.01
Associated Items:
Representations
Canonical SMILES: O=C([O-])[O-].Oc1ccc(-n2c[n+](-c3ccc4ccccc4c3)c(Cc3ccccc3)c2-c2ccc(Cl)cc2)cc1.Oc1ccc(-n2c[n+](-c3ccc4ccccc4c3)c(Cc3ccccc3)c2-c2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/2C32H23ClN2O.CH2O3/c2*33-27-13-10-25(11-14-27)32-31(20-23-6-2-1-3-7-23)34(22-35(32)28-16-18-30(36)19-17-28)29-15-12-24-8-4-5-9-26(24)21-29;2-1(3)4/h2*1-19,21-22H,20H2;(H2,2,3,4)
Standard InChI Key: JEYSBYIFIZQTOQ-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: 488.01 | Molecular Weight (Monoisotopic): 487.1572 | AlogP: 7.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 29.04 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.69 | CX Basic pKa: | CX LogP: 5.58 | CX LogD: 5.61 |
| Aromatic Rings: 6 | Heavy Atoms: 36 | QED Weighted: 0.25 | Np Likeness Score: -0.33 |
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):