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ID: ALA5288058
Max Phase: Preclinical
Molecular Formula: C16H19N5O3S
Molecular Weight: 361.43
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(N2CCN(/C(=N/O)c3ccncc3)CC2)cc1
Standard InChI: InChI=1S/C16H19N5O3S/c17-25(23,24)15-3-1-14(2-4-15)20-9-11-21(12-10-20)16(19-22)13-5-7-18-8-6-13/h1-8,22H,9-12H2,(H2,17,23,24)/b19-16+
Standard InChI Key: OKWAUYUTKHCUHK-KNTRCKAVSA-N
Associated Targets(Human)
CA1 Tclin Carbonic anhydrase I (13240 Activities)
CA2 Tclin Carbonic anhydrase II (17698 Activities)
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CA9 Tclin Carbonic anhydrase IX (8255 Activities)
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CA12 Tclin 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: 361.43 | Molecular Weight (Monoisotopic): 361.1209 | AlogP: 0.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 112.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.85 | CX Basic pKa: 3.36 | CX LogP: 0.56 | CX LogD: 0.56 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.36 | Np Likeness Score: -1.45 |
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):