| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3682483
Max Phase: Preclinical
Molecular Formula: C20H22N4O6S3
Molecular Weight: 510.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(-c2ccc3sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cc1
Standard InChI: InChI=1S/C20H22N4O6S3/c1-12(25)23-15-6-3-13(4-7-15)14-5-8-17-16(11-14)24-20(31-17)18(32(2,27)28)19(26)22-9-10-33(21,29)30/h3-8,11,18H,9-10H2,1-2H3,(H,22,26)(H,23,25)(H2,21,29,30)
Standard InChI Key: OJKQWUVXLVERHX-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: 510.62 | Molecular Weight (Monoisotopic): 510.0701 | AlogP: 1.41 | #Rotatable Bonds: 8 |
| 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: 7.48 | CX Basic pKa: | CX LogP: -0.17 | CX LogD: -0.43 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -1.51 |
References
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
Source
Source(1):