| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3682481
Max Phase: Preclinical
Molecular Formula: C25H23F3N4O7S3
Molecular Weight: 644.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(=O)(=O)Cc4ccc(OC(F)(F)F)cc4)sc3c2)cc1=O
Standard InChI: InChI=1S/C25H23F3N4O7S3/c1-32-10-8-17(13-21(32)33)16-4-7-19-20(12-16)40-24(31-19)22(23(34)30-9-11-42(29,37)38)41(35,36)14-15-2-5-18(6-3-15)39-25(26,27)28/h2-8,10,12-13,22H,9,11,14H2,1H3,(H,30,34)(H2,29,37,38)
Standard InChI Key: OETPTJJPOANJDK-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: 644.68 | Molecular Weight (Monoisotopic): 644.0681 | AlogP: 2.62 | #Rotatable Bonds: 10 |
| Polar Surface Area: 167.52 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.43 | CX Basic pKa: | CX LogP: 2.04 | CX LogD: 1.76 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.27 | Np Likeness Score: -1.43 |
References
| 1. (2015) Amide, urea or sulfone amide linked benzothiazole inhibitors of endothelial lipase, |
Source
Source(1):