| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3696233
Max Phase: Preclinical
Molecular Formula: C21H16F4N2O3
Molecular Weight: 420.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccccc1-c1ccc(F)cc1)c1ccn(CC(F)(F)F)c(=O)c1O
Standard InChI: InChI=1S/C21H16F4N2O3/c22-15-7-5-13(6-8-15)16-4-2-1-3-14(16)11-26-19(29)17-9-10-27(12-21(23,24)25)20(30)18(17)28/h1-10,28H,11-12H2,(H,26,29)
Standard InChI Key: GLMWTHDKDHKJTD-UHFFFAOYSA-N
Associated Targets(Human)
Endothelial lipase 1021 Activities
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: 420.36 | Molecular Weight (Monoisotopic): 420.1097 | AlogP: 3.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.33 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.61 | CX Basic pKa: | CX LogP: 3.31 | CX LogD: 3.29 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: -1.22 |
References
| 1. (2015) Pyridinedione carboxamide inhibitors of endothelial lipase, |
Source
Source(1):