| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2393587
Max Phase: Preclinical
Molecular Formula: C29H31N5O2
Molecular Weight: 481.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccccc1)Nc1ccc(N2CCC(NCc3cccc(-n4cccn4)c3)CC2)cc1
Standard InChI: InChI=1S/C29H31N5O2/c35-29(22-36-28-8-2-1-3-9-28)32-25-10-12-26(13-11-25)33-18-14-24(15-19-33)30-21-23-6-4-7-27(20-23)34-17-5-16-31-34/h1-13,16-17,20,24,30H,14-15,18-19,21-22H2,(H,32,35)
Standard InChI Key: HPXFKOFYSQZJNM-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: 481.60 | Molecular Weight (Monoisotopic): 481.2478 | AlogP: 4.65 | #Rotatable Bonds: 9 |
| Polar Surface Area: 71.42 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.79 | CX Basic pKa: 9.56 | CX LogP: 4.29 | CX LogD: 2.16 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.36 | Np Likeness Score: -2.06 |
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):