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ID: ALA3786062
Max Phase: Preclinical
Molecular Formula: C15H12BrN3O3S
Molecular Weight: 394.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc(Br)ccc21
Standard InChI: InChI=1S/C15H12BrN3O3S/c1-19-13-7-2-9(16)8-12(13)14(15(19)20)18-10-3-5-11(6-4-10)23(17,21)22/h2-8H,1H3,(H2,17,21,22)/b18-14-
Standard InChI Key: KTVOFKWADZCVBB-JXAWBTAJSA-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: 394.25 | Molecular Weight (Monoisotopic): 392.9783 | AlogP: 2.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 92.83 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.15 | CX Basic pKa: | CX LogP: 2.35 | CX LogD: 2.35 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: -1.45 |
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):