ID: ALA143722
Chembl Id: CHEMBL143722
PubChem CID: 44361549
Max Phase: Preclinical
Molecular Formula: C12H10NNaO3S
Molecular Weight: 249.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc(S(=O)(=O)c2ccc([O-])cc2)cc1.[Na+]
Standard InChI: InChI=1S/C12H11NO3S.Na/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12;/h1-8,14H,13H2;/q;+1/p-1
Standard InChI Key: UQHRKHHHQLKWPL-UHFFFAOYSA-M
| 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: 249.29 | Molecular Weight (Monoisotopic): 249.0460 | AlogP: 1.81 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.72 | CX Basic pKa: 2.00 | CX LogP: 1.80 | CX LogD: 1.63 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.80 | Np Likeness Score: -0.43 |
| 1. 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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