| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2315298
Max Phase: Preclinical
Molecular Formula: C11H12ClFN2S2
Molecular Weight: 290.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)SSc1nc2cc(F)c(Cl)cc2[nH]1
Standard InChI: InChI=1S/C11H12ClFN2S2/c1-3-6(2)16-17-11-14-9-4-7(12)8(13)5-10(9)15-11/h4-6H,3H2,1-2H3,(H,14,15)
Standard InChI Key: ICFAURXPWJBIOV-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: 290.82 | Molecular Weight (Monoisotopic): 290.0114 | AlogP: 4.89 | #Rotatable Bonds: 4 |
| 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: 9.68 | CX Basic pKa: 3.75 | CX LogP: 4.92 | CX LogD: 4.92 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.81 | Np Likeness Score: -1.46 |
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):