| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3527301
Max Phase: Preclinical
Molecular Formula: C14H12F2S2
Molecular Weight: 282.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(CSSCc2ccc(F)cc2)cc1
Standard InChI: InChI=1S/C14H12F2S2/c15-13-5-1-11(2-6-13)9-17-18-10-12-3-7-14(16)8-4-12/h1-8H,9-10H2
Standard InChI Key: TVCLHSCUNDIOEP-UHFFFAOYSA-N
Associated Targets(non-human)
Whole blood 71 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: 282.38 | Molecular Weight (Monoisotopic): 282.0348 | AlogP: 5.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 0.00 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 0 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.03 | CX LogD: 5.03 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.56 | Np Likeness Score: -0.56 |
References
| 1. Pan H, Gu L, Sun S, Chen Z, Zhou H, Zeng S, Jiang H.. (2013) Metabolism of bis(4-fluorobenzyl)trisulfide and its formation of hemoglobin adduct in rat erythrocytes., 41 (5): [PMID:23439662] [10.1124/dmd.112.048801] |
Source
Source(1):