ID: ALA143296
Chembl Id: CHEMBL143296
Cas Number: 100866-99-7
PubChem CID: 23275166
Max Phase: Preclinical
Molecular Formula: C14H13NO3S
Molecular Weight: 275.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)c1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
Standard InChI: InChI=1S/C14H13NO3S/c1-10(16)11-2-6-13(7-3-11)19(17,18)14-8-4-12(15)5-9-14/h2-9H,15H2,1H3
Standard InChI Key: HGWHPLHKHGKPKK-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: 275.33 | Molecular Weight (Monoisotopic): 275.0616 | AlogP: 2.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.00 | CX LogP: 1.66 | CX LogD: 1.66 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: -0.83 |
| 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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