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ID: ALA5277188
Max Phase: Preclinical
Molecular Formula: C17H19ClN4O3S
Molecular Weight: 394.88
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(N2CCN(/C(=N/O)c3ccc(Cl)cc3)CC2)cc1
Standard InChI: InChI=1S/C17H19ClN4O3S/c18-14-3-1-13(2-4-14)17(20-23)22-11-9-21(10-12-22)15-5-7-16(8-6-15)26(19,24)25/h1-8,23H,9-12H2,(H2,19,24,25)/b20-17+
Standard InChI Key: WOCYSDBHUJLEPT-LVZFUZTISA-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: 394.88 | Molecular Weight (Monoisotopic): 394.0866 | AlogP: 1.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 99.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.16 | CX Basic pKa: 3.90 | CX LogP: 2.38 | CX LogD: 2.31 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.36 | Np Likeness Score: -1.47 |
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):