| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198783
Max Phase: Preclinical
Molecular Formula: C22H19N3O7S
Molecular Weight: 469.48
Associated Items:
Representations
Canonical SMILES: O=C1C(=Cc2ccc([N+](=O)[O-])o2)C(=O)N(Cc2ccccc2)[SH](=O)(O)N1Cc1ccccc1
Standard InChI: InChI=1S/C22H19N3O7S/c26-21-19(13-18-11-12-20(32-18)25(28)29)22(27)24(15-17-9-5-2-6-10-17)33(30,31)23(21)14-16-7-3-1-4-8-16/h1-13,33H,14-15H2,(H,30,31)
Standard InChI Key: XMRUGIFDPFFCIV-UHFFFAOYSA-N
Associated Targets(non-human)
Triosephosphate isomerase, glycosomal 493 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: 469.48 | Molecular Weight (Monoisotopic): 469.0944 | AlogP: 2.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 134.20 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.00 | CX Basic pKa: | CX LogP: 3.12 | CX LogD: 0.86 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.19 | Np Likeness Score: -0.75 |
References
| 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] |
Source
Source(1):