| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2376276
Max Phase: Preclinical
Molecular Formula: C16H10F9N3O4S
Molecular Weight: 511.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(C(F)(F)F)c(C(F)(F)F)c2C(F)(F)F)cc1
Standard InChI: InChI=1S/C16H10F9N3O4S/c17-14(18,19)9-5-6-10(12(16(23,24)25)11(9)15(20,21)22)28-13(29)27-7-1-3-8(4-2-7)32-33(26,30)31/h1-6H,(H2,26,30,31)(H2,27,28,29)
Standard InChI Key: TWHGLWYFEVSFID-UHFFFAOYSA-N
Associated Targets(non-human)
Carbonic anhydrase 253 Activities
Carbonic anhydrase 137 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 511.32 | Molecular Weight (Monoisotopic): 511.0248 | AlogP: 4.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.52 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.47 | CX Basic pKa: | CX LogP: 4.40 | CX LogD: 4.40 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.50 | Np Likeness Score: -1.00 |
References
| 1. Vullo D, Leewattanapasuk W, Mühlschlegel FA, Mastrolorenzo A, Capasso C, Supuran CT.. (2013) Carbonic anhydrase inhibitors: inhibition of the β-class enzyme from the pathogenic yeast Candida glabrata with sulfonamides, sulfamates and sulfamides., 23 (9): [PMID:23511020] [10.1016/j.bmcl.2013.02.092] |
Source
Source(1):