| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3699454
Max Phase: Preclinical
Molecular Formula: C20H18N4O3S
Molecular Weight: 394.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(CC(=O)NCC(=O)NCC#N)sc2cc1-c1ccccc1
Standard InChI: InChI=1S/C20H18N4O3S/c1-27-16-10-15-17(9-14(16)13-5-3-2-4-6-13)28-20(24-15)11-18(25)23-12-19(26)22-8-7-21/h2-6,9-10H,8,11-12H2,1H3,(H,22,26)(H,23,25)
Standard InChI Key: DUBVCUCBUNYMMJ-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: 394.46 | Molecular Weight (Monoisotopic): 394.1100 | AlogP: 2.27 | #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: 11.39 | CX Basic pKa: 2.26 | CX LogP: 1.47 | CX LogD: 1.47 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: -1.68 |
References
| 1. (2015) Acetic acid amide derivative having inhibitory activity on endothelial lipase, |
Source
Source(1):