| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4080025
Max Phase: Preclinical
Molecular Formula: C15H11F2NO2
Molecular Weight: 275.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1OC(c2ccc(F)cc2)CN1c1cccc(F)c1
Standard InChI: InChI=1S/C15H11F2NO2/c16-11-6-4-10(5-7-11)14-9-18(15(19)20-14)13-3-1-2-12(17)8-13/h1-8,14H,9H2
Standard InChI Key: PYKKXYBBIFUYHQ-UHFFFAOYSA-N
Associated Targets(Human)
Liver 3974 Activities
Fatty acid desaturase 1 145 Activities
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Associated Targets(non-human)
Liver 8163 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Fatty acid desaturase 1 136 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: 275.25 | Molecular Weight (Monoisotopic): 275.0758 | AlogP: 3.66 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.59 | CX LogD: 3.59 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.84 | Np Likeness Score: -1.22 |
References
| 1. Fujimoto J, Okamoto R, Noguchi N, Hara R, Masada S, Kawamoto T, Nagase H, Tamura YO, Imanishi M, Takagahara S, Kubo K, Tohyama K, Iida K, Andou T, Miyahisa I, Matsui J, Hayashi R, Maekawa T, Matsunaga N.. (2017) Discovery of 3,5-Diphenyl-4-methyl-1,3-oxazolidin-2-ones as Novel, Potent, and Orally Available Δ-5 Desaturase (D5D) Inhibitors., 60 (21): [PMID:29023121] [10.1021/acs.jmedchem.7b01210] |
Source
Source(1):