| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3682503
Max Phase: Preclinical
Molecular Formula: C21H23FN4O6S3
Molecular Weight: 542.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2cc(C(=O)NCCc3ccc(F)cc3)ccc2s1
Standard InChI: InChI=1S/C21H23FN4O6S3/c1-34(29,30)18(20(28)25-10-11-35(23,31)32)21-26-16-12-14(4-7-17(16)33-21)19(27)24-9-8-13-2-5-15(22)6-3-13/h2-7,12,18H,8-11H2,1H3,(H,24,27)(H,25,28)(H2,23,31,32)
Standard InChI Key: QCFSUMKENQKRFX-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: 542.64 | Molecular Weight (Monoisotopic): 542.0764 | AlogP: 0.90 | #Rotatable Bonds: 10 |
| Polar Surface Area: 165.39 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.46 | CX Basic pKa: | CX LogP: 0.18 | CX LogD: -0.09 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.34 | Np Likeness Score: -1.65 |
References
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
Source
Source(1):