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ID: ALA3787472
Max Phase: Preclinical
Molecular Formula: C14H10ClN3O3S
Molecular Weight: 335.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1
Standard InChI: InChI=1S/C14H10ClN3O3S/c15-8-1-6-12-11(7-8)13(14(19)18-12)17-9-2-4-10(5-3-9)22(16,20)21/h1-7H,(H2,16,20,21)(H,17,18,19)
Standard InChI Key: SIBLIOXEJPMNIR-UHFFFAOYSA-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
| 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: 335.77 | Molecular Weight (Monoisotopic): 335.0131 | AlogP: 2.06 | #Rotatable Bonds: 2 |
| Polar Surface Area: 101.62 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.79 | CX Basic pKa: | CX LogP: 2.32 | CX LogD: 2.32 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.88 | Np Likeness Score: -1.52 |
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):