| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2393579
Max Phase: Preclinical
Molecular Formula: C17H16N2O2
Molecular Weight: 280.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc(C)cc(Nc3ccc(O)cc3)c2c1
Standard InChI: InChI=1S/C17H16N2O2/c1-11-9-17(19-12-3-5-13(20)6-4-12)15-10-14(21-2)7-8-16(15)18-11/h3-10,20H,1-2H3,(H,18,19)
Standard InChI Key: AZEFJXIVYWAMHA-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: Yes | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 280.33 | Molecular Weight (Monoisotopic): 280.1212 | AlogP: 4.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.38 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.47 | CX Basic pKa: 8.05 | CX LogP: 3.24 | CX LogD: 2.53 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.71 | Np Likeness Score: -0.74 |
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):