| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3682501
Max Phase: Preclinical
Molecular Formula: C21H26N4O7S3
Molecular Weight: 542.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(O)Cn1cc(-c2ccc3sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)ccc1=O
Standard InChI: InChI=1S/C21H26N4O7S3/c1-21(2,28)12-25-11-14(5-7-17(25)26)13-4-6-16-15(10-13)24-20(33-16)18(34(3,29)30)19(27)23-8-9-35(22,31)32/h4-7,10-11,18,28H,8-9,12H2,1-3H3,(H,23,27)(H2,22,31,32)
Standard InChI Key: UOIOVNGCZKONPW-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: 542.66 | Molecular Weight (Monoisotopic): 542.0964 | AlogP: 0.39 | #Rotatable Bonds: 9 |
| Polar Surface Area: 178.52 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.48 | CX Basic pKa: | CX LogP: -1.26 | CX LogD: -1.52 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.35 | Np Likeness Score: -1.25 |
References
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
Source
Source(1):