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ID: ALA3785289
Max Phase: Preclinical
Molecular Formula: C15H12N4O5S
Molecular Weight: 360.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc([N+](=O)[O-])ccc21
Standard InChI: InChI=1S/C15H12N4O5S/c1-18-13-7-4-10(19(21)22)8-12(13)14(15(18)20)17-9-2-5-11(6-3-9)25(16,23)24/h2-8H,1H3,(H2,16,23,24)/b17-14-
Standard InChI Key: YUTOWHVJOWFFPO-VKAVYKQESA-N
Associated Targets(Human)
Carbonic anhydrase I 13240 Activities
Carbonic anhydrase II 17698 Activities
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Associated Targets(non-human)
Carbonic anhydrase 253 Activities
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Carbonic anhydrase 137 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 360.35 | Molecular Weight (Monoisotopic): 360.0528 | AlogP: 1.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 135.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.15 | CX Basic pKa: | CX LogP: 1.52 | CX LogD: 1.52 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -1.68 |
References
| 1. Akdemir A, Güzel-Akdemir Ö, Karalı N, Supuran CT.. (2016) Isatin analogs as novel inhibitors of Candida spp. β-carbonic anhydrase enzymes., 24 (8): [PMID:26951893] [10.1016/j.bmc.2016.02.036] |
Source
Source(1):