ID: ALA176299
Chembl Id: CHEMBL176299
Cas Number: 93745-74-5
PubChem CID: 19594524
Max Phase: Preclinical
Molecular Formula: C6H5ClN2O4S
Molecular Weight: 236.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1ccc([N+](=O)[O-])c(Cl)c1
Standard InChI: InChI=1S/C6H5ClN2O4S/c7-5-3-4(14(8,12)13)1-2-6(5)9(10)11/h1-3H,(H2,8,12,13)
Standard InChI Key: GSRVYSLJJHIICB-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: 236.64 | Molecular Weight (Monoisotopic): 235.9659 | AlogP: 0.90 | #Rotatable Bonds: 2 |
| Polar Surface Area: 103.30 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.90 | CX Basic pKa: ┄ | CX LogP: 1.12 | CX LogD: 1.11 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.61 | Np Likeness Score: -2.35 |
| 1. Menziani MC, De Benedetti PG, Gago F, Richards WG.. (1989) The binding of benzenesulfonamides to carbonic anhydrase enzyme. A molecular mechanics study and quantitative structure-activity relationships., 32 (5): [PMID:2709382] [10.1021/jm00125a005] |
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