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ID: ALA5268412
Max Phase: Preclinical
Molecular Formula: C17H20N4O4S
Molecular Weight: 376.44
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(N2CCN(/C(=N/O)c3ccc(O)cc3)CC2)cc1
Standard InChI: InChI=1S/C17H20N4O4S/c18-26(24,25)16-7-3-14(4-8-16)20-9-11-21(12-10-20)17(19-23)13-1-5-15(22)6-2-13/h1-8,22-23H,9-12H2,(H2,18,24,25)/b19-17+
Standard InChI Key: OGXFNEAZYVDSMA-HTXNQAPBSA-N
Associated Targets(Human)
Carbonic anhydrase I 13240 Activities
Carbonic anhydrase II 17698 Activities
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Carbonic anhydrase IX 8255 Activities
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Carbonic anhydrase XII 6231 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 376.44 | Molecular Weight (Monoisotopic): 376.1205 | AlogP: 1.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 119.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.63 | CX Basic pKa: 4.39 | CX LogP: 1.47 | CX LogD: 1.44 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.32 | Np Likeness Score: -1.05 |
References
| 1. Peerzada MN, Vullo D, Paoletti N, Bonardi A, Gratteri P, Supuran CT, Azam A.. (2023) Discovery of Novel Hydroxyimine-Tethered Benzenesulfonamides as Potential Human Carbonic Anhydrase IX/XII Inhibitors., 14 (6): [PMID:37312840] [10.1021/acsmedchemlett.3c00094] |
Source
Source(1):