| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3682502
Max Phase: Preclinical
Molecular Formula: C16H18F2N4O6S3
Molecular Weight: 496.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2cc(C(=O)N3CC(F)(F)C3)ccc2s1
Standard InChI: InChI=1S/C16H18F2N4O6S3/c1-30(25,26)12(13(23)20-4-5-31(19,27)28)14-21-10-6-9(2-3-11(10)29-14)15(24)22-7-16(17,18)8-22/h2-3,6,12H,4-5,7-8H2,1H3,(H,20,23)(H2,19,27,28)
Standard InChI Key: QJXAMILBWGSHJY-UHFFFAOYSA-N
Associated Targets(Human)
Hepatic lipase 436 Activities
Endothelial lipase 1021 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 496.54 | Molecular Weight (Monoisotopic): 496.0357 | AlogP: -0.12 | #Rotatable Bonds: 7 |
| Polar Surface Area: 156.60 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.46 | CX Basic pKa: | CX LogP: -1.22 | CX LogD: -1.49 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: -1.64 |
References
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
Source
Source(1):