| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2393582
Max Phase: Preclinical
Molecular Formula: C17H20N4O3
Molecular Weight: 328.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCc1cccc(/C=N/NC(=O)CCC2C(=O)NN=C2C)c1O
Standard InChI: InChI=1S/C17H20N4O3/c1-3-5-12-6-4-7-13(16(12)23)10-18-20-15(22)9-8-14-11(2)19-21-17(14)24/h3-4,6-7,10,14,23H,1,5,8-9H2,2H3,(H,20,22)(H,21,24)/b18-10+
Standard InChI Key: IQBMKLIQDQYPIZ-VCHYOVAHSA-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: 328.37 | Molecular Weight (Monoisotopic): 328.1535 | AlogP: 1.47 | #Rotatable Bonds: 7 |
| Polar Surface Area: 103.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.56 | CX Basic pKa: 1.57 | CX LogP: 1.88 | CX LogD: 1.86 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.40 | Np Likeness Score: -0.95 |
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):