| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3682490
Max Phase: Preclinical
Molecular Formula: C20H23N3O6S3
Molecular Weight: 497.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCc1ccc(-c2ccc3sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cc1
Standard InChI: InChI=1S/C20H23N3O6S3/c1-29-12-13-3-5-14(6-4-13)15-7-8-17-16(11-15)23-20(30-17)18(31(2,25)26)19(24)22-9-10-32(21,27)28/h3-8,11,18H,9-10,12H2,1-2H3,(H,22,24)(H2,21,27,28)
Standard InChI Key: FMMQUSVDADKMQW-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 |
|---|
Properties
| Molecular Weight: 497.62 | Molecular Weight (Monoisotopic): 497.0749 | AlogP: 1.60 | #Rotatable Bonds: 9 |
| Polar Surface Area: 145.52 | 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: | CX LogP: 0.47 | CX LogD: 0.21 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: -1.31 |
References
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
Source
Source(1):