| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2391045
Max Phase: Preclinical
Molecular Formula: C19H21N3S
Molecular Weight: 323.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2sc(CNc3ccc(N4CCCCC4)cc3)nc2c1
Standard InChI: InChI=1S/C19H21N3S/c1-4-12-22(13-5-1)16-10-8-15(9-11-16)20-14-19-21-17-6-2-3-7-18(17)23-19/h2-3,6-11,20H,1,4-5,12-14H2
Standard InChI Key: FKXGPAOJWLZLQD-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: 323.46 | Molecular Weight (Monoisotopic): 323.1456 | AlogP: 4.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 28.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.13 | CX LogP: 4.34 | CX LogD: 4.15 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -2.10 |
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):