| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278664
Max Phase: Preclinical
Molecular Formula: C18H12FN3O2
Molecular Weight: 321.31
Associated Items:
Representations
Canonical SMILES: C[C@@H]1[C@@H](c2ccc(F)cc2)OC(=O)N1c1cc(C#N)cc(C#N)c1
Standard InChI: InChI=1S/C18H12FN3O2/c1-11-17(14-2-4-15(19)5-3-14)24-18(23)22(11)16-7-12(9-20)6-13(8-16)10-21/h2-8,11,17H,1H3/t11-,17+/m1/s1
Standard InChI Key: NJAIJURIMBUHLD-DIFFPNOSSA-N
Associated Targets(Human)
Fatty acid desaturase 1 145 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 321.31 | Molecular Weight (Monoisotopic): 321.0914 | AlogP: 3.66 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: -0.38 |
References
| 1. Fernandes GFS, Scarim CB, Kim SH, Wu J, Castagnolo D.. (2023) Oxazolidinones as versatile scaffolds in medicinal chemistry., 14 (5): [PMID:37252095] [10.1039/d2md00415a] |
Source
Source(1):