| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2315309
Max Phase: Preclinical
Molecular Formula: C11H12BrNS3
Molecular Weight: 334.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)SSc1nc2cc(Br)ccc2s1
Standard InChI: InChI=1S/C11H12BrNS3/c1-3-7(2)15-16-11-13-9-6-8(12)4-5-10(9)14-11/h4-7H,3H2,1-2H3
Standard InChI Key: XMHKMGRUQFLFRJ-UHFFFAOYSA-N
Associated Targets(Human)
Thioredoxin 111 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: 334.33 | Molecular Weight (Monoisotopic): 332.9315 | AlogP: 5.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 12.89 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.39 | CX LogP: 5.80 | CX LogD: 5.80 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.68 | Np Likeness Score: -1.23 |
References
| 1. DiRaimondo TR, Plugis NM, Jin X, Khosla C.. (2013) Selective inhibition of extracellular thioredoxin by asymmetric disulfides., 56 (3): [PMID:23327656] [10.1021/jm301775s] |
Source
Source(1):