| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268714
Max Phase: Preclinical
Molecular Formula: C33H22O3S3
Molecular Weight: 562.74
Associated Items:
Representations
Canonical SMILES: O=C(CS/C(C(=O)c1ccc2ccccc2c1)=C1\C=C(c2ccc(O)cc2)SS1)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C33H22O3S3/c34-28-15-13-23(14-16-28)30-19-31(39-38-30)33(32(36)27-12-10-22-6-2-4-8-25(22)18-27)37-20-29(35)26-11-9-21-5-1-3-7-24(21)17-26/h1-19,34H,20H2/b33-31+
Standard InChI Key: UORQORUHLFIOQG-QOSDPKFLSA-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: 562.74 | Molecular Weight (Monoisotopic): 562.0731 | AlogP: 9.15 | #Rotatable Bonds: 7 |
| Polar Surface Area: 54.37 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.80 | CX Basic pKa: | CX LogP: 7.14 | CX LogD: 7.13 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.12 | Np Likeness Score: -0.13 |
References
| 1. Scarim CB, Jornada DH, Chelucci RC, de Almeida L, Dos Santos JL, Chung MC.. (2018) Current advances in drug discovery for Chagas disease., 155 [PMID:30033393] [10.1016/j.ejmech.2018.06.040] |
| 2. Alcolea V, Pérez-Silanes S.. (2020) Selenium as an interesting option for the treatment of Chagas disease: A review., 206 [PMID:32810750] [10.1016/j.ejmech.2020.112673] |
Source
Source(1):