| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3682488
Max Phase: Preclinical
Molecular Formula: C24H20F4N4O7S3
Molecular Weight: 648.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccnc(O)c3F)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1
Standard InChI: InChI=1S/C24H20F4N4O7S3/c25-19-16(7-8-30-21(19)33)14-3-6-17-18(11-14)40-23(32-17)20(22(34)31-9-10-42(29,37)38)41(35,36)12-13-1-4-15(5-2-13)39-24(26,27)28/h1-8,11,20H,9-10,12H2,(H,30,33)(H,31,34)(H2,29,37,38)
Standard InChI Key: XBAJJTCSWHQBOD-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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 648.64 | Molecular Weight (Monoisotopic): 648.0430 | AlogP: 3.16 | #Rotatable Bonds: 10 |
| Polar Surface Area: 178.64 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.43 | CX Basic pKa: 0.77 | CX LogP: 3.12 | CX LogD: 2.83 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.22 | Np Likeness Score: -1.32 |
References
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
Source
Source(1):