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ID: ALA5272833
Max Phase: Preclinical
Molecular Formula: C17H19N5O5S
Molecular Weight: 405.44
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(N2CCN(/C(=N/O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
Standard InChI: InChI=1S/C17H19N5O5S/c18-28(26,27)16-7-5-14(6-8-16)20-9-11-21(12-10-20)17(19-23)13-1-3-15(4-2-13)22(24)25/h1-8,23H,9-12H2,(H2,18,26,27)/b19-17+
Standard InChI Key: OJIHELHNRHXZIF-HTXNQAPBSA-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: 405.44 | Molecular Weight (Monoisotopic): 405.1107 | AlogP: 1.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 142.37 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.33 | CX Basic pKa: 2.74 | CX LogP: 1.71 | CX LogD: 1.38 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.26 | Np Likeness Score: -1.53 |
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):