| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2393586
Max Phase: Preclinical
Molecular Formula: C27H35N5O
Molecular Weight: 445.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCCCc1ccccc1)Nc1ccc(N2CCC(NCCn3cccn3)CC2)cc1
Standard InChI: InChI=1S/C27H35N5O/c33-27(10-5-4-9-23-7-2-1-3-8-23)30-25-11-13-26(14-12-25)31-20-15-24(16-21-31)28-18-22-32-19-6-17-29-32/h1-3,6-8,11-14,17,19,24,28H,4-5,9-10,15-16,18,20-22H2,(H,30,33)
Standard InChI Key: OPMGPWRMSDRSMR-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: 445.61 | Molecular Weight (Monoisotopic): 445.2842 | AlogP: 4.49 | #Rotatable Bonds: 11 |
| Polar Surface Area: 62.19 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.82 | CX LogP: 4.36 | CX LogD: 2.00 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.43 | Np Likeness Score: -1.66 |
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):