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ID: ALA2179305
Max Phase: Preclinical
Molecular Formula: C15H12N4O2S2
Molecular Weight: 344.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(-n2ncc3c2-c2cccnc2SC3)cc1
Standard InChI: InChI=1S/C15H12N4O2S2/c16-23(20,21)12-5-3-11(4-6-12)19-14-10(8-18-19)9-22-15-13(14)2-1-7-17-15/h1-8H,9H2,(H2,16,20,21)
Standard InChI Key: HLIMRHGQWNYSKN-UHFFFAOYSA-N
Associated Targets(Human)
Carbonic anhydrase XIV 1305 Activities
Carbonic anhydrase XIII 905 Activities
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Carbonic anhydrase XII 6231 Activities
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Carbonic anhydrase IX 8255 Activities
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Carbonic anhydrase VII 2318 Activities
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Carbonic anhydrase VI 993 Activities
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Carbonic anhydrase VB 957 Activities
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Carbonic anhydrase VA 1168 Activities
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Carbonic anhydrase IV 2163 Activities
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Carbonic anhydrase III 753 Activities
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Carbonic anhydrase II 17698 Activities
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Carbonic anhydrase I 13240 Activities
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Associated Targets(non-human)
Cyclooxygenase-2 1953 Activities
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Carbonic anhydrase 65 Activities
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PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 107 Activities
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Uncharacterized protein Rv1284/MT1322 182 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: 344.42 | Molecular Weight (Monoisotopic): 344.0402 | AlogP: 2.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 90.87 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.60 | CX Basic pKa: 2.87 | CX LogP: 1.88 | CX LogD: 1.88 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: -1.66 |
References
| 1. Marini AM, Maresca A, Aggarwal M, Orlandini E, Nencetti S, Da Settimo F, Salerno S, Simorini F, La Motta C, Taliani S, Nuti E, Scozzafava A, McKenna R, Rossello A, Supuran CT.. (2012) Tricyclic sulfonamides incorporating benzothiopyrano[4,3-c]pyrazole and pyridothiopyrano[4,3-c]pyrazole effectively inhibit α- and β-carbonic anhydrase: X-ray crystallography and solution investigations on 15 isoforms., 55 (22): [PMID:23067387] [10.1021/jm300878g] |
Source
Source(1):