| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3682478
Max Phase: Preclinical
Molecular Formula: C25H21F4N3O6S3
Molecular Weight: 631.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccccc3F)cc2s1)S(=O)(=O)Cc1ccc(OC(F)(F)F)cc1
Standard InChI: InChI=1S/C25H21F4N3O6S3/c26-19-4-2-1-3-18(19)16-7-10-20-21(13-16)39-24(32-20)22(23(33)31-11-12-41(30,36)37)40(34,35)14-15-5-8-17(9-6-15)38-25(27,28)29/h1-10,13,22H,11-12,14H2,(H,31,33)(H2,30,36,37)
Standard InChI Key: NPEYYOPSDDQKKS-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: 631.65 | Molecular Weight (Monoisotopic): 631.0529 | AlogP: 4.06 | #Rotatable Bonds: 10 |
| Polar Surface Area: 145.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.43 | CX Basic pKa: | CX LogP: 4.05 | CX LogD: 3.76 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.25 | Np Likeness Score: -1.50 |
References
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
Source
Source(1):