| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA139078
Max Phase: Preclinical
Molecular Formula: C11H7NO5
Molecular Weight: 233.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc2c(O)c(C(=O)O)cnc2c1
Standard InChI: InChI=1S/C11H7NO5/c13-9-6-2-1-5(10(14)15)3-8(6)12-4-7(9)11(16)17/h1-4H,(H,12,13)(H,14,15)(H,16,17)
Standard InChI Key: QLHSVJRXHWXBHT-UHFFFAOYSA-N
Associated Targets(Human)
Casein kinase II 1406 Activities
Malate dehydrogenase, mitochondrial 179 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Malate dehydrogenase mitochondrial 131 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Malate dehydrogenase cytoplasmic 54 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ehrlich 1318 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 233.18 | Molecular Weight (Monoisotopic): 233.0324 | AlogP: 1.34 | #Rotatable Bonds: 2 |
| Polar Surface Area: 107.72 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.22 | CX Basic pKa: 0.04 | CX LogP: 1.79 | CX LogD: -4.94 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.72 | Np Likeness Score: -0.44 |
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. Golub AG, Yakovenko OY, Bdzhola VG, Sapelkin VM, Zien P, Yarmoluk SM.. (2006) Evaluation of 3-carboxy-4(1H)-quinolones as inhibitors of human protein kinase CK2., 49 (22): [PMID:17064064] [10.1021/jm050048t] |
| 4. 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):