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ID: ALA5283776
Max Phase: Preclinical
Molecular Formula: C18H22N4O4S
Molecular Weight: 390.46
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C(=N\O)N2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1
Standard InChI: InChI=1S/C18H22N4O4S/c1-26-16-6-2-14(3-7-16)18(20-23)22-12-10-21(11-13-22)15-4-8-17(9-5-15)27(19,24)25/h2-9,23H,10-13H2,1H3,(H2,19,24,25)/b20-18+
Standard InChI Key: MMEGVAXNSOBAQE-CZIZESTLSA-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: 390.46 | Molecular Weight (Monoisotopic): 390.1362 | AlogP: 1.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 108.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.82 | CX Basic pKa: 4.37 | CX LogP: 1.62 | CX LogD: 1.60 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.35 | Np Likeness Score: -1.22 |
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):