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ID: ALA3682489
Max Phase: Preclinical
Molecular Formula: C17H17FN4O5S3
Molecular Weight: 472.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3cncc(F)c3)ccc2s1
Standard InChI: InChI=1S/C17H17FN4O5S3/c1-29(24,25)15(16(23)21-4-5-30(19,26)27)17-22-13-7-10(2-3-14(13)28-17)11-6-12(18)9-20-8-11/h2-3,6-9,15H,4-5H2,1H3,(H,21,23)(H2,19,26,27)
Standard InChI Key: FHNFTNNRRZOBPJ-UHFFFAOYSA-N
Associated Targets(Human)
Hepatic lipase 436 Activities
Endothelial lipase 1021 Activities
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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: 472.55 | Molecular Weight (Monoisotopic): 472.0345 | AlogP: 0.99 | #Rotatable Bonds: 7 |
| Polar Surface Area: 149.18 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.48 | CX Basic pKa: 2.29 | CX LogP: -0.48 | CX LogD: -0.74 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -1.73 |
References
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
Source
Source(1):