| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2391046
Max Phase: Preclinical
Molecular Formula: C18H20ClFN2
Molecular Weight: 318.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1cccc(Cl)c1CNc1ccc(N2CCCCC2)cc1
Standard InChI: InChI=1S/C18H20ClFN2/c19-17-5-4-6-18(20)16(17)13-21-14-7-9-15(10-8-14)22-11-2-1-3-12-22/h4-10,21H,1-3,11-13H2
Standard InChI Key: GQVQHCMALBQJKU-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: 318.82 | Molecular Weight (Monoisotopic): 318.1299 | AlogP: 5.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 15.27 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.15 | CX LogP: 4.88 | CX LogD: 4.68 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -1.99 |
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):