ID: ALA97725
Chembl Id: CHEMBL97725
PubChem CID: 11245995
Max Phase: Preclinical
Molecular Formula: C13H8F5N3O3S
Molecular Weight: 381.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1ccccc1NC(=O)Nc1c(F)c(F)c(F)c(F)c1F
Standard InChI: InChI=1S/C13H8F5N3O3S/c14-7-8(15)10(17)12(11(18)9(7)16)21-13(22)20-5-3-1-2-4-6(5)25(19,23)24/h1-4H,(H2,19,23,24)(H2,20,21,22)
Standard InChI Key: VTPKYFJBRYSVHP-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: 381.28 | Molecular Weight (Monoisotopic): 381.0207 | AlogP: 2.67 | #Rotatable Bonds: 3 |
| Polar Surface Area: 101.29 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.21 | CX Basic pKa: ┄ | CX LogP: 2.44 | CX LogD: 2.43 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.43 | Np Likeness Score: -1.62 |
| 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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