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ID: ALA2333415
Max Phase: Preclinical
Molecular Formula: C13H9F4N3O2S
Molecular Weight: 347.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1c(F)c(F)c(N/N=C/c2ccccc2)c(F)c1F
Standard InChI: InChI=1S/C13H9F4N3O2S/c14-8-10(16)13(23(18,21)22)11(17)9(15)12(8)20-19-6-7-4-2-1-3-5-7/h1-6,20H,(H2,18,21,22)/b19-6+
Standard InChI Key: FONSQMSMSCXXDM-KPSZGOFPSA-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: 347.29 | Molecular Weight (Monoisotopic): 347.0352 | AlogP: 2.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.55 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.29 | CX Basic pKa: 2.84 | CX LogP: 2.98 | CX LogD: 2.23 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.39 | Np Likeness Score: -1.38 |
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):