ID: ALA310606
Chembl Id: CHEMBL310606
Cas Number: 105456-60-8
PubChem CID: 23274890
Max Phase: Preclinical
Molecular Formula: C12H11NO4S
Molecular Weight: 265.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc(S(=O)(=O)c2ccc(O)cc2O)cc1
Standard InChI: InChI=1S/C12H11NO4S/c13-8-1-4-10(5-2-8)18(16,17)12-6-3-9(14)7-11(12)15/h1-7,14-15H,13H2
Standard InChI Key: NQQLJFOGMTTYCZ-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: 265.29 | Molecular Weight (Monoisotopic): 265.0409 | AlogP: 1.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 100.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.80 | CX Basic pKa: 1.91 | CX LogP: 2.14 | CX LogD: 1.43 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.71 | Np Likeness Score: -0.43 |
| 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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