| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2315315
Max Phase: Preclinical
Molecular Formula: C11H13NS3
Molecular Weight: 255.43
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 2-(Sec-Butyldisulfanyl)Benzo[D]Thiazole
Synonyms from Alternative Forms(1):
Canonical SMILES: CCC(C)SSc1nc2ccccc2s1
Standard InChI: InChI=1S/C11H13NS3/c1-3-8(2)14-15-11-12-9-6-4-5-7-10(9)13-11/h4-8H,3H2,1-2H3
Standard InChI Key: SEBPGRSSPNLOGD-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: 255.43 | Molecular Weight (Monoisotopic): 255.0210 | AlogP: 4.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 12.89 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.58 | CX LogP: 5.03 | CX LogD: 5.03 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.73 | 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):