ID: ALA5274237
Chembl Id: CHEMBL5274237
Max Phase: Preclinical
Molecular Formula: C6H4F2O5S2
Molecular Weight: 258.22
Associated Items:
Canonical SMILES: O=S(=O)(F)Oc1ccccc1S(=O)(=O)F
Standard InChI: InChI=1S/C6H4F2O5S2/c7-14(9,10)6-4-2-1-3-5(6)13-15(8,11)12/h1-4H
Standard InChI Key: XQLQTQKACLQHOQ-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: | 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: 258.22 | Molecular Weight (Monoisotopic): 257.9468 | AlogP: 0.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.51 | Molecular Species: ┄ | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.33 | CX LogD: 1.33 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.75 | Np Likeness Score: -0.41 |
| 1. Kim HR, Tagirasa R, Yoo E.. (2021) Covalent Small Molecule Immunomodulators Targeting the Protease Active Site., 64 (9.0): [PMID:33904753] [10.1021/acs.jmedchem.1c00172] |
Source(1):
