| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3682494
Max Phase: Preclinical
Molecular Formula: C22H30N4O7S3
Molecular Weight: 558.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N1CC=C(c2ccc3sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)CC1
Standard InChI: InChI=1S/C22H30N4O7S3/c1-22(2,3)33-21(28)26-10-7-14(8-11-26)15-5-6-17-16(13-15)25-20(34-17)18(35(4,29)30)19(27)24-9-12-36(23,31)32/h5-7,13,18H,8-12H2,1-4H3,(H,24,27)(H2,23,31,32)
Standard InChI Key: OSYKDXVDGRZEOL-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: 558.70 | Molecular Weight (Monoisotopic): 558.1277 | AlogP: 1.81 | #Rotatable Bonds: 7 |
| Polar Surface Area: 165.83 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.48 | CX Basic pKa: | CX LogP: 0.23 | CX LogD: -0.04 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.52 | Np Likeness Score: -1.37 |
References
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
Source
Source(1):