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ID: ALA2333814
Max Phase: Preclinical
Molecular Formula: C12H14F4N2O4S
Molecular Weight: 358.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1c(F)c(F)c(NCCCCCC(=O)O)c(F)c1F
Standard InChI: InChI=1S/C12H14F4N2O4S/c13-7-9(15)12(23(17,21)22)10(16)8(14)11(7)18-5-3-1-2-4-6(19)20/h18H,1-5H2,(H,19,20)(H2,17,21,22)
Standard InChI Key: UHUKZEBQYYRWMG-UHFFFAOYSA-N
Associated Targets(Human)
Carbonic anhydrase XIII 905 Activities
Carbonic anhydrase XII 6231 Activities
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Carbonic anhydrase VII 2318 Activities
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Carbonic anhydrase II 17698 Activities
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Carbonic anhydrase I 13240 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: 358.31 | Molecular Weight (Monoisotopic): 358.0610 | AlogP: 1.95 | #Rotatable Bonds: 8 |
| Polar Surface Area: 109.49 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.32 | CX Basic pKa: 0.50 | CX LogP: 1.52 | CX LogD: -2.57 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.37 | Np Likeness Score: -0.61 |
References
| 1. Dudutienė V, Zubrienė A, Smirnov A, Gylytė J, Timm D, Manakova E, Gražulis S, Matulis D.. (2013) 4-Substituted-2,3,5,6-tetrafluorobenzenesulfonamides as inhibitors of carbonic anhydrases I, II, VII, XII, and XIII., 21 (7): [PMID:23394791] [10.1016/j.bmc.2013.01.008] |
Source
Source(1):