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ID: ALA155672
Max Phase: Preclinical
Molecular Formula: C18H14FNO5
Molecular Weight: 343.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cnc2cc(OCCOc3ccc(F)cc3)ccc2c1O
Standard InChI: InChI=1S/C18H14FNO5/c19-11-1-3-12(4-2-11)24-7-8-25-13-5-6-14-16(9-13)20-10-15(17(14)21)18(22)23/h1-6,9-10H,7-8H2,(H,20,21)(H,22,23)
Standard InChI Key: NCJQXDYIMVDHDG-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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Bile acid receptor 142 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: 343.31 | Molecular Weight (Monoisotopic): 343.0856 | AlogP: 3.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.88 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.76 | CX Basic pKa: 1.56 | CX LogP: 3.76 | CX LogD: 0.39 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.67 | Np Likeness Score: -0.87 |
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] |
| 2. Schuster D, Markt P, Grienke U, Mihaly-Bison J, Binder M, Noha SM, Rollinger JM, Stuppner H, Bochkov VN, Wolber G.. (2011) Pharmacophore-based discovery of FXR agonists. Part I: Model development and experimental validation., 19 (23): [PMID:22018919] [10.1016/j.bmc.2011.09.056] |
Source
Source(1):