ID: ALA540698
Chembl Id: CHEMBL540698
PubChem CID: 11165541
Max Phase: Preclinical
Molecular Formula: C12H7F5N2O4S2
Molecular Weight: 402.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)cc(F)c2F)c(F)c1
Standard InChI: InChI=1S/C12H7F5N2O4S2/c13-6-3-5(24(18,20)21)1-2-9(6)19-25(22,23)12-10(16)7(14)4-8(15)11(12)17/h1-4,19H,(H2,18,20,21)
Standard InChI Key: CNAUCDPBQHEQHN-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: 402.32 | Molecular Weight (Monoisotopic): 401.9767 | AlogP: 1.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 106.33 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.97 | CX Basic pKa: ┄ | CX LogP: 1.78 | CX LogD: 1.33 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: -1.80 |
| 1. de Leval X, Ilies M, Casini A, Dogné JM, Scozzafava A, Masini E, Mincione F, Starnotti M, Supuran CT.. (2004) Carbonic anhydrase inhibitors: synthesis and topical intraocular pressure lowering effects of fluorine-containing inhibitors devoid of enhanced reactivity., 47 (11): [PMID:15139757] [10.1021/jm031116j] |
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