| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3699452
Max Phase: Preclinical
Molecular Formula: C21H18N4O2S
Molecular Weight: 390.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CC1(NC(=O)CNC(=O)Cc2nc3ccc(-c4ccccc4)cc3s2)CC1
Standard InChI: InChI=1S/C21H18N4O2S/c22-13-21(8-9-21)25-19(27)12-23-18(26)11-20-24-16-7-6-15(10-17(16)28-20)14-4-2-1-3-5-14/h1-7,10H,8-9,11-12H2,(H,23,26)(H,25,27)
Standard InChI Key: NCDZFGJFTFXHIW-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: 390.47 | Molecular Weight (Monoisotopic): 390.1150 | AlogP: 2.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.88 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.25 | CX Basic pKa: 1.71 | CX LogP: 2.32 | CX LogD: 2.32 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -1.70 |
References
| 1. (2015) Acetic acid amide derivative having inhibitory activity on endothelial lipase, |
Source
Source(1):