| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3682473
Max Phase: Preclinical
Molecular Formula: C29H25F5N4O6S3
Molecular Weight: 716.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(C(=O)N4CC(F)(F)C4)cc3)cc2s1)S(=O)(=O)Cc1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C29H25F5N4O6S3/c30-28(31)15-38(16-28)27(40)19-6-4-18(5-7-19)20-8-9-22-23(13-20)45-26(37-22)24(25(39)36-10-11-47(35,43)44)46(41,42)14-17-2-1-3-21(12-17)29(32,33)34/h1-9,12-13,24H,10-11,14-16H2,(H,36,39)(H2,35,43,44)
Standard InChI Key: NEUDXFCNXCFDFU-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: 716.73 | Molecular Weight (Monoisotopic): 716.0856 | AlogP: 4.13 | #Rotatable Bonds: 10 |
| Polar Surface Area: 156.60 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.43 | CX Basic pKa: | CX LogP: 3.18 | CX LogD: 2.89 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.23 | Np Likeness Score: -1.47 |
References
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
Source
Source(1):