| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2393585
Max Phase: Preclinical
Molecular Formula: C19H16N4O3S2
Molecular Weight: 412.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1c1ccc(S(N)(=O)=O)cc1
Standard InChI: InChI=1S/C19H16N4O3S2/c20-18-17(19-22-15(11-27-19)12-4-2-1-3-5-12)16(24)10-23(18)13-6-8-14(9-7-13)28(21,25)26/h1-9,11H,10,20H2,(H2,21,25,26)
Standard InChI Key: MVVXHBXDMYRZNX-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: 412.50 | Molecular Weight (Monoisotopic): 412.0664 | AlogP: 2.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 119.38 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.90 | CX Basic pKa: 0.73 | CX LogP: 3.03 | CX LogD: 3.02 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -1.70 |
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):