| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DIALLYLSULFONE
ID: ALA1908233
Max Phase: Preclinical
Molecular Formula: C6H10O2S
Molecular Weight: 146.21
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Diallylsulfone
Synonyms from Alternative Forms(1):
Canonical SMILES: C=CCS(=O)(=O)CC=C
Standard InChI: InChI=1S/C6H10O2S/c1-3-5-9(7,8)6-4-2/h3-4H,1-2,5-6H2
Standard InChI Key: NZEDMAWEJPYWCD-UHFFFAOYSA-N
Associated Targets(non-human)
Cytochrome P450 2E1 34 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: 146.21 | Molecular Weight (Monoisotopic): 146.0402 | AlogP: 0.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 34.14 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.47 | CX LogD: 0.47 |
| Aromatic Rings: 0 | Heavy Atoms: 9 | QED Weighted: 0.55 | Np Likeness Score: -0.10 |
References
| 1. Fontana E, Dansette PM, Poli SM.. (2005) Cytochrome p450 enzymes mechanism based inhibitors: common sub-structures and reactivity., 6 (1): [PMID:16248836] [10.2174/138920005774330639] |
Source
Source(1):