| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3696230
Max Phase: Preclinical
Molecular Formula: C21H16ClF3N2O3
Molecular Weight: 436.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(C(F)(F)F)cc(C(=O)NCc2cccc(-c3ccc(Cl)cc3)c2)c(O)c1=O
Standard InChI: InChI=1S/C21H16ClF3N2O3/c1-27-17(21(23,24)25)10-16(18(28)20(27)30)19(29)26-11-12-3-2-4-14(9-12)13-5-7-15(22)8-6-13/h2-10,28H,11H2,1H3,(H,26,29)
Standard InChI Key: HMZYUBJCQJIPAW-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: 436.82 | Molecular Weight (Monoisotopic): 436.0802 | AlogP: 4.36 | #Rotatable Bonds: 4 |
| 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: 8.36 | CX Basic pKa: | CX LogP: 3.62 | CX LogD: 3.58 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.64 | Np Likeness Score: -1.02 |
References
| 1. (2015) Pyridinedione carboxamide inhibitors of endothelial lipase, |
Source
Source(1):