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ID: ALA139402
Max Phase: Preclinical
Molecular Formula: C10H8N2O5S
Molecular Weight: 268.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc2c(O)c(C(=O)O)cnc2c1
Standard InChI: InChI=1S/C10H8N2O5S/c11-18(16,17)5-1-2-6-8(3-5)12-4-7(9(6)13)10(14)15/h1-4H,(H,12,13)(H,14,15)(H2,11,16,17)
Standard InChI Key: JOIHURFQPHXDFA-UHFFFAOYSA-N
Associated Targets(Human)
Malate dehydrogenase, mitochondrial 179 Activities
Associated Targets(non-human)
Malate dehydrogenase mitochondrial 131 Activities
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Malate dehydrogenase cytoplasmic 54 Activities
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Ehrlich 1318 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: 268.25 | Molecular Weight (Monoisotopic): 268.0154 | AlogP: 0.29 | #Rotatable Bonds: 2 |
| Polar Surface Area: 130.58 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.44 | CX Basic pKa: | CX LogP: 0.74 | CX LogD: -2.65 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.72 | Np Likeness Score: -1.12 |
References
| 1. Dove S, Coats E, Scharfenberg P, Franke R.. (1985) 7-substituted-4-hydroxyquinoline-3-carboxylic acids as inhibitors of dehydrogenase enzymes and of the respiration of Ehrlich ascites tumor cells: multivariate analysis and quantitative structure-activity relationship for polar substituents., 28 (4): [PMID:3981536] [10.1021/jm00382a010] |
| 2. Coats EA, Shah KJ, Milstein SR, Genther CS, Nene DM, Roesener J, Schmidt J, Pleiss M, Wagner E, Baker JK.. (1982) 4-hydroxyquinoline-3-carboxylic acids as inhibitors of cell respiration. 2. Quantitative structure-activity relationship of dehydrogenase enzyme and Ehrlich ascites tumor cell inhibitions., 25 (1): [PMID:7086823] [10.1021/jm00343a011] |
| 3. Shah KJ, Coats EA.. (1977) Design, synthesis, and correlation analysis of 7-substituted 4-hydroxyquinoline-3-carboxylic acids as inhibitors of cellular respiration., 20 (8): [PMID:894670] [10.1021/jm00218a003] |
Source
Source(1):