ID: ALA76563
Chembl Id: CHEMBL76563
PubChem CID: 10383097
Max Phase: Preclinical
Molecular Formula: C13H8F4N2O3S
Molecular Weight: 348.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)cc(F)c2F)cc1
Standard InChI: InChI=1S/C13H8F4N2O3S/c14-8-5-9(15)12(17)10(11(8)16)13(20)19-6-1-3-7(4-2-6)23(18,21)22/h1-5H,(H,19,20)(H2,18,21,22)
Standard InChI Key: ITJNRIXBXWTMBA-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: 348.28 | Molecular Weight (Monoisotopic): 348.0192 | AlogP: 2.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.26 | CX Basic pKa: ┄ | CX LogP: 2.24 | CX LogD: 2.24 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: -1.77 |
| 1. Vullo D, Scozzafava A, Pastorekova S, Pastorek J, Supuran CT.. (2004) Carbonic anhydrase inhibitors: inhibition of the tumor-associated isozyme IX with fluorine-containing sulfonamides. The first subnanomolar CA IX inhibitor discovered., 14 (9): [PMID:15081039] [10.1016/j.bmcl.2004.01.095] |
| 2. 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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