| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4458664
Max Phase: Preclinical
Molecular Formula: C24H22FN5O3S
Molecular Weight: 479.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)c1ccc(-c2ccc3nc(C(C#N)C(=O)NCC(=O)NC4CC4)sc3c2)cc1F
Standard InChI: InChI=1S/C24H22FN5O3S/c1-30(2)24(33)16-7-3-13(9-18(16)25)14-4-8-19-20(10-14)34-23(29-19)17(11-26)22(32)27-12-21(31)28-15-5-6-15/h3-4,7-10,15,17H,5-6,12H2,1-2H3,(H,27,32)(H,28,31)
Standard InChI Key: BWDWWEPOLBQNID-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: 479.54 | Molecular Weight (Monoisotopic): 479.1427 | AlogP: 2.81 | #Rotatable Bonds: 7 |
| Polar Surface Area: 115.19 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.28 | CX Basic pKa: | CX LogP: 1.79 | CX LogD: 1.78 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.54 | Np Likeness Score: -2.02 |
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):