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ID: ALA3682486
Max Phase: Preclinical
Molecular Formula: C16H17N5O5S3
Molecular Weight: 455.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2cc(-c3ncccn3)ccc2s1
Standard InChI: InChI=1S/C16H17N5O5S3/c1-28(23,24)13(15(22)20-7-8-29(17,25)26)16-21-11-9-10(3-4-12(11)27-16)14-18-5-2-6-19-14/h2-6,9,13H,7-8H2,1H3,(H,20,22)(H2,17,25,26)
Standard InChI Key: WNCXMLGCHIHIJB-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: 455.54 | Molecular Weight (Monoisotopic): 455.0392 | AlogP: 0.24 | #Rotatable Bonds: 7 |
| Polar Surface Area: 162.07 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.47 | CX Basic pKa: 1.66 | CX LogP: -0.46 | CX LogD: -0.72 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -1.80 |
References
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
Source
Source(1):