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ID: ALA3785846
Max Phase: Preclinical
Molecular Formula: C14H10N4O5S
Molecular Weight: 346.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)c1
Standard InChI: InChI=1S/C14H10N4O5S/c15-24(22,23)10-3-1-2-8(6-10)16-13-11-7-9(18(20)21)4-5-12(11)17-14(13)19/h1-7H,(H2,15,22,23)(H,16,17,19)
Standard InChI Key: RLXJPHKQQNQNJH-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: 346.32 | Molecular Weight (Monoisotopic): 346.0372 | AlogP: 1.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 144.76 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.36 | CX Basic pKa: | CX LogP: 1.66 | CX LogD: 1.65 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: -1.75 |
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):