| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4581408
Max Phase: Preclinical
Molecular Formula: C27H27N5O3S
Molecular Weight: 501.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3cccc(C(=O)N4CCCCC4)c3)cc2s1
Standard InChI: InChI=1S/C27H27N5O3S/c28-15-21(25(34)29-16-24(33)30-20-8-9-20)26-31-22-10-7-18(14-23(22)36-26)17-5-4-6-19(13-17)27(35)32-11-2-1-3-12-32/h4-7,10,13-14,20-21H,1-3,8-9,11-12,16H2,(H,29,34)(H,30,33)
Standard InChI Key: YZHXHJDSIMLGFY-UHFFFAOYSA-N
Associated Targets(Human)
Endothelial lipase 1021 Activities
Hepatic lipase 436 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: Unknown | 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: 501.61 | Molecular Weight (Monoisotopic): 501.1835 | AlogP: 3.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 115.19 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.28 | CX Basic pKa: | CX LogP: 2.49 | CX LogD: 2.49 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.51 | Np Likeness Score: -1.82 |
References
| 1. Meng W, Adam LP, Behnia K, Zhao L, Yang R, Kopcho LM, Locke GA, Taylor DS, Yin X, Wexler RR, Finlay H.. (2019) Benzothiazole-based compounds as potent endothelial lipase inhibitors., 29 (20): [PMID:31519373] [10.1016/j.bmcl.2019.126673] |
Source
Source(1):