ID: ALA51663
Chembl Id: CHEMBL51663
Cas Number: 97-09-6
PubChem CID: 7324
Product Number: N121708
Max Phase: Preclinical
Molecular Formula: C6H5ClN2O4S
Molecular Weight: 236.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C6H5ClN2O4S/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h1-3H,(H2,8,12,13)
Standard InChI Key: SPZGXONNVLTQDE-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| 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: 9.07 | CX Basic pKa: ┄ | CX LogP: 1.12 | CX LogD: 1.12 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.61 | Np Likeness Score: -2.47 |
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| 2. 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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| 4. Jaiswal M, Khadikar PV, Supuran CT.. (2004) Topological modeling of lipophilicity, diuretic activity, and carbonic inhibition activity of benzene sulfonamides: a molecular connectivity approach., 14 (22): [PMID:15482943] [10.1016/j.bmcl.2004.08.051] |
| 5. Munei Y, Shimamoto K, Harada M, Yoshida T, Chuman H.. (2011) Correlation analyses on binding affinity of substituted benzenesulfonamides with carbonic anhydrase using ab initio MO calculations on their complex structures (II)., 21 (1): [PMID:21130650] [10.1016/j.bmcl.2010.11.050] |
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