| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2315301
Max Phase: Preclinical
Molecular Formula: C13H16N2S2
Molecular Weight: 264.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2[nH]c(SSC3CCCCC3)nc2c1
Standard InChI: InChI=1S/C13H16N2S2/c1-2-6-10(7-3-1)16-17-13-14-11-8-4-5-9-12(11)15-13/h4-5,8-10H,1-3,6-7H2,(H,14,15)
Standard InChI Key: XXLFTWNQPCRCES-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: 264.42 | Molecular Weight (Monoisotopic): 264.0755 | AlogP: 4.64 | #Rotatable Bonds: 3 |
| Polar Surface Area: 28.68 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.82 | CX Basic pKa: 3.67 | CX LogP: 4.68 | CX LogD: 4.68 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.82 | Np Likeness Score: -1.07 |
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):