| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2391043
Max Phase: Preclinical
Molecular Formula: C23H26N6O2
Molecular Weight: 418.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(N2CCC(NCCOc3cccnc3)CC2)cc1)c1cnccn1
Standard InChI: InChI=1S/C23H26N6O2/c30-23(22-17-25-10-11-27-22)28-19-3-5-20(6-4-19)29-13-7-18(8-14-29)26-12-15-31-21-2-1-9-24-16-21/h1-6,9-11,16-18,26H,7-8,12-15H2,(H,28,30)
Standard InChI Key: FJUFGLFVNRNBNB-UHFFFAOYSA-N
Associated Targets(non-human)
Thioredoxin reductase 65 Activities
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: 418.50 | Molecular Weight (Monoisotopic): 418.2117 | AlogP: 2.76 | #Rotatable Bonds: 8 |
| Polar Surface Area: 92.27 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.52 | CX LogP: 1.19 | CX LogD: -0.90 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: -1.72 |
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):