| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4460999
Max Phase: Preclinical
Molecular Formula: C29H25N5O4S
Molecular Weight: 539.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(NC(=O)OCc4ccccc4)cc3)cc2s1
Standard InChI: InChI=1S/C29H25N5O4S/c30-15-23(27(36)31-16-26(35)32-21-11-12-21)28-34-24-13-8-20(14-25(24)39-28)19-6-9-22(10-7-19)33-29(37)38-17-18-4-2-1-3-5-18/h1-10,13-14,21,23H,11-12,16-17H2,(H,31,36)(H,32,35)(H,33,37)
Standard InChI Key: MOERFPPVXQXYQZ-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: 539.62 | Molecular Weight (Monoisotopic): 539.1627 | AlogP: 4.71 | #Rotatable Bonds: 9 |
| Polar Surface Area: 133.21 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.28 | CX Basic pKa: | CX LogP: 3.93 | CX LogD: 3.92 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.28 | Np Likeness Score: -1.56 |
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):