ID: ALA336481
Chembl Id: CHEMBL336481
Cas Number: 24454-46-4
PubChem CID: 23275170
Max Phase: Preclinical
Molecular Formula: C13H12N2O3S
Molecular Weight: 276.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)c1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
Standard InChI: InChI=1S/C13H12N2O3S/c14-10-3-7-12(8-4-10)19(17,18)11-5-1-9(2-6-11)13(15)16/h1-8H,14H2,(H2,15,16)
Standard InChI Key: DQLRWVUFSDXENA-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: 276.32 | Molecular Weight (Monoisotopic): 276.0569 | AlogP: 1.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 103.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.52 | CX Basic pKa: 2.00 | CX LogP: 0.95 | CX LogD: 0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.82 | Np Likeness Score: -1.01 |
| 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] |
Source(1):
