| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3682477
Max Phase: Preclinical
Molecular Formula: C27H29FN4O7S3
Molecular Weight: 636.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(O)Cn1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(F)cc4)sc3c2)cc1=O
Standard InChI: InChI=1S/C27H29FN4O7S3/c1-27(2,35)16-32-11-9-19(14-23(32)33)18-5-8-21-22(13-18)40-26(31-21)24(25(34)30-10-12-42(29,38)39)41(36,37)15-17-3-6-20(28)7-4-17/h3-9,11,13-14,24,35H,10,12,15-16H2,1-2H3,(H,30,34)(H2,29,38,39)
Standard InChI Key: RMBXBMQDOWGFSB-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 |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 636.75 | Molecular Weight (Monoisotopic): 636.1182 | AlogP: 2.10 | #Rotatable Bonds: 11 |
| 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: 7.43 | CX Basic pKa: | CX LogP: 0.76 | CX LogD: 0.47 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.22 | Np Likeness Score: -1.34 |
References
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
Source
Source(1):