ID: ALA306743
Chembl Id: CHEMBL306743
Cas Number: 105456-65-3
PubChem CID: 23275192
Max Phase: Preclinical
Molecular Formula: C12H11NO5S
Molecular Weight: 281.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc(S(=O)(=O)c2c(O)cc(O)cc2O)cc1
Standard InChI: InChI=1S/C12H11NO5S/c13-7-1-3-9(4-2-7)19(17,18)12-10(15)5-8(14)6-11(12)16/h1-6,14-16H,13H2
Standard InChI Key: BKWSGDNBDWFBSW-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: 281.29 | Molecular Weight (Monoisotopic): 281.0358 | AlogP: 1.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 120.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.68 | CX Basic pKa: 1.83 | CX LogP: 2.49 | CX LogD: 1.61 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.61 | Np Likeness Score: -0.30 |
| 1. De Benedetti PG, Iarossi D, Folli U, Frassineti C, Menziani MC, Cennamo C.. (1989) Quantitative structure-activity relationships in dihydropteroate synthase inhibition by multisubstituted sulfones. Design and synthesis of some new derivatives with improved potency., 32 (10): [PMID:2677378] [10.1021/jm00130a028] |
| 2. De Benedetti PG, Iarossi D, Folli U, Frassineti C, Menziani MC, Cennamo C.. (1989) Quantitative structure-activity relationships in dihydropteroate synthase inhibition by multisubstituted sulfones. Design and synthesis of some new derivatives with improved potency., 32 (10): [PMID:2677378] [10.1021/jm00130a028] |
| 3. De Benedetti PG, Iarossi D, Menziani C, Caiolfa V, Frassineti C, Cennamo C.. (1987) Quantitative structure-activity analysis in dihydropteroate synthase inhibition by sulfones. Comparison with sulfanilamides., 30 (3): [PMID:3546688] [10.1021/jm00386a004] |
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