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ID: ALA155958
Max Phase: Preclinical
Molecular Formula: C21H15NO4
Molecular Weight: 345.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cnc2cc(OCc3cccc4ccccc34)ccc2c1O
Standard InChI: InChI=1S/C21H15NO4/c23-20-17-9-8-15(10-19(17)22-11-18(20)21(24)25)26-12-14-6-3-5-13-4-1-2-7-16(13)14/h1-11H,12H2,(H,22,23)(H,24,25)
Standard InChI Key: BRKXEERDYJTXIZ-UHFFFAOYSA-N
Associated Targets(non-human)
Malate dehydrogenase mitochondrial 131 Activities
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: 345.35 | Molecular Weight (Monoisotopic): 345.1001 | AlogP: 4.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.65 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.76 | CX Basic pKa: 1.56 | CX LogP: 4.69 | CX LogD: 1.32 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: -0.63 |
References
| 1. 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] |
Source
Source(1):