| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2393584
Max Phase: Preclinical
Molecular Formula: C12H8N2O3S
Molecular Weight: 260.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(-c2cc3ccc(O)cc3oc2=O)cs1
Standard InChI: InChI=1S/C12H8N2O3S/c13-12-14-9(5-18-12)8-3-6-1-2-7(15)4-10(6)17-11(8)16/h1-5,15H,(H2,13,14)
Standard InChI Key: DLNIJBXAQKNZNI-UHFFFAOYSA-N
Associated Targets(Human)
Thioredoxin reductase 269 Activities
Associated Targets(non-human)
Thioredoxin reductase 65 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 260.27 | Molecular Weight (Monoisotopic): 260.0256 | AlogP: 2.20 | #Rotatable Bonds: 1 |
| Polar Surface Area: 89.35 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.24 | CX Basic pKa: 1.83 | CX LogP: 2.05 | CX LogD: 1.67 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.65 | Np Likeness Score: -0.30 |
References
| 1. Koch O, Jäger T, Heller K, Khandavalli PC, Pretzel J, Becker K, Flohé L, Selzer PM.. (2013) Identification of M. tuberculosis thioredoxin reductase inhibitors based on high-throughput docking using constraints., 56 (12): [PMID:23676086] [10.1021/jm3015734] |
Source
Source(1):