| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3696231
Max Phase: Preclinical
Molecular Formula: C21H23F3N2O3
Molecular Weight: 408.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@H]1CC[C@@H](c2ccccc2)CC1)c1ccn(CCC(F)(F)F)c(=O)c1O
Standard InChI: InChI=1S/C21H23F3N2O3/c22-21(23,24)11-13-26-12-10-17(18(27)20(26)29)19(28)25-16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-5,10,12,15-16,27H,6-9,11,13H2,(H,25,28)/t15-,16+
Standard InChI Key: ACWHTUOKWGNVIC-IYBDPMFKSA-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: 408.42 | Molecular Weight (Monoisotopic): 408.1661 | AlogP: 3.96 | #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: 8.69 | CX Basic pKa: | CX LogP: 3.31 | CX LogD: 3.29 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.79 | Np Likeness Score: -0.89 |
References
| 1. (2015) Pyridinedione carboxamide inhibitors of endothelial lipase, |
Source
Source(1):