| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3682487
Max Phase: Preclinical
Molecular Formula: C19H18F4N4O6S3
Molecular Weight: 570.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccnc(O)c3F)cc2s1)S(=O)(=O)CCC(F)(F)F
Standard InChI: InChI=1S/C19H18F4N4O6S3/c20-14-11(3-5-25-16(14)28)10-1-2-12-13(9-10)34-18(27-12)15(17(29)26-6-8-36(24,32)33)35(30,31)7-4-19(21,22)23/h1-3,5,9,15H,4,6-8H2,(H,25,28)(H,26,29)(H2,24,32,33)
Standard InChI Key: RVXKMVONXPQBCS-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: 570.57 | Molecular Weight (Monoisotopic): 570.0325 | AlogP: 2.02 | #Rotatable Bonds: 9 |
| Polar Surface Area: 169.41 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.45 | CX Basic pKa: 0.77 | CX LogP: 1.16 | CX LogD: 0.88 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: -1.26 |
References
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
Source
Source(1):