3-(2-Methylsulfonylethylsulfonyl)prop-1-enylbenzene
ID: ALA4794115
Chembl Id: CHEMBL4794115
PubChem CID: 47395866
Max Phase: Preclinical
Molecular Formula: C12H16O4S2
Molecular Weight: 288.39
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: CS(=O)(=O)CCS(=O)(=O)CC=Cc1ccccc1
Standard InChI: InChI=1S/C12H16O4S2/c1-17(13,14)10-11-18(15,16)9-5-8-12-6-3-2-4-7-12/h2-8H,9-11H2,1H3
Standard InChI Key: SDSYQPJBUIHHCS-UHFFFAOYSA-N
Alternative Forms
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Calculated Properties
| Molecular Weight: 288.39 | Molecular Weight (Monoisotopic): 288.0490 | AlogP: 1.16 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.02 | CX LogD: 0.02 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.79 | Np Likeness Score: -0.38 |
References
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source
Source(1):