ID: ALA5172018
Chembl Id: CHEMBL5172018
PubChem CID: 168270788
Max Phase: Preclinical
Molecular Formula: C13H13IO2S3
Molecular Weight: 297.45
Associated Items:
Canonical SMILES: COc1ccc(-c2c/c(=[S+]/CC(C)=O)ss2)cc1.[I-]
Standard InChI: InChI=1S/C13H13O2S3.HI/c1-9(14)8-16-13-7-12(17-18-13)10-3-5-11(15-2)6-4-10;/h3-7H,8H2,1-2H3;1H/q+1;/p-1
Standard InChI Key: NCKUHKUWOSMSDA-UHFFFAOYSA-M
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 297.45 | Molecular Weight (Monoisotopic): 297.0072 | AlogP: 3.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.33 | CX LogD: 1.33 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.49 | Np Likeness Score: -0.12 |
| 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] |
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