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ID: ALA3787148
Max Phase: Preclinical
Molecular Formula: C15H10F3N3O4S
Molecular Weight: 385.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccccc1/N=C1\C(=O)Nc2ccc(OC(F)(F)F)cc21
Standard InChI: InChI=1S/C15H10F3N3O4S/c16-15(17,18)25-8-5-6-10-9(7-8)13(14(22)21-10)20-11-3-1-2-4-12(11)26(19,23)24/h1-7H,(H2,19,23,24)(H,20,21,22)
Standard InChI Key: CQQYSYQQCITAPY-UHFFFAOYSA-N
Associated Targets(Human)
Carbonic anhydrase II 17698 Activities
Carbonic anhydrase I 13240 Activities
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Associated Targets(non-human)
Carbonic anhydrase 253 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 385.32 | Molecular Weight (Monoisotopic): 385.0344 | AlogP: 2.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 110.85 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.38 | CX Basic pKa: | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.84 | Np Likeness Score: -1.26 |
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):