| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3699456
Max Phase: Preclinical
Molecular Formula: C20H15F3N4O3S
Molecular Weight: 448.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCNC(=O)CNC(=O)Cc1nc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2s1
Standard InChI: InChI=1S/C20H15F3N4O3S/c21-20(22,23)30-14-4-1-12(2-5-14)13-3-6-16-15(9-13)27-19(31-16)10-17(28)26-11-18(29)25-8-7-24/h1-6,9H,8,10-11H2,(H,25,29)(H,26,28)
Standard InChI Key: XNLSVMJUASDSLB-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: 448.43 | Molecular Weight (Monoisotopic): 448.0817 | AlogP: 3.16 | #Rotatable Bonds: 7 |
| Polar Surface Area: 104.11 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.48 | CX Basic pKa: 1.62 | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: -1.87 |
References
| 1. (2015) Acetic acid amide derivative having inhibitory activity on endothelial lipase, |
Source
Source(1):