| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3696225
Max Phase: Preclinical
Molecular Formula: C19H19F4N3O3
Molecular Weight: 413.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccn(CC(F)(F)F)c(=O)c1O
Standard InChI: InChI=1S/C19H19F4N3O3/c20-12-1-3-14(4-2-12)25-8-5-13(6-9-25)24-17(28)15-7-10-26(11-19(21,22)23)18(29)16(15)27/h1-4,7,10,13,27H,5-6,8-9,11H2,(H,24,28)
Standard InChI Key: HOQBIGXCMYBDET-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: 413.37 | Molecular Weight (Monoisotopic): 413.1363 | AlogP: 2.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.52 | CX Basic pKa: 4.71 | CX LogP: 1.86 | CX LogD: 1.83 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.76 | Np Likeness Score: -1.52 |
References
| 1. (2015) Pyridinedione carboxamide inhibitors of endothelial lipase, |
Source
Source(1):