ID: ALA1908233
Chembl Id: CHEMBL1908233
Cas Number: 16841-48-8
PubChem CID: 159797
Max Phase: Preclinical
Molecular Formula: C6H10O2S
Molecular Weight: 146.21
Molecule Type: Small molecule
Associated Items:
Synonyms: Diallylsulfone | Diallyl sulfone|DIALLYLSULFONE|16841-48-8|Allyl sulfone|3-prop-2-enylsulfonylprop-1-ene|1-Propene, 3,3'-sulfonylbis-|3-(Prop-2-ene-1-sulfonyl)-propene|1-Propene, 3-(2-propen-1-ylsulfonyl)-|allylsulfone|CCRIS 9364|SCHEMBL9947|3-(allylsulfonyl)prop-1-ene|3-(Allylsulfonyl)-1-propene|CHEMBL1908233|3,3'-sulfonylbis(prop-1-ene)|3-(Allylsulfonyl)-1-propene #|DTXSID10168564|NSC10979|BDBM50027781|NSC 10979|NSC-10979|AKOS006274337|InChI=1/C6H10O2S/c1-3-5-9(7,8)6-4-2/h3-4H,1-2,5-6H
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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| 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: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.47 | CX LogD: 0.47 |
| Aromatic Rings: ┄ | Heavy Atoms: 9 | QED Weighted: 0.55 | Np Likeness Score: -0.10 |
| 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] |
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