| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4557646
Max Phase: Preclinical
Molecular Formula: C25H23N5O3S
Molecular Weight: 473.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(C(=O)N4CCC4)cc3)cc2s1
Standard InChI: InChI=1S/C25H23N5O3S/c26-13-19(23(32)27-14-22(31)28-18-7-8-18)24-29-20-9-6-17(12-21(20)34-24)15-2-4-16(5-3-15)25(33)30-10-1-11-30/h2-6,9,12,18-19H,1,7-8,10-11,14H2,(H,27,32)(H,28,31)
Standard InChI Key: LHMQMIXMDAADEW-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: 473.56 | Molecular Weight (Monoisotopic): 473.1522 | 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: 1.53 | CX LogD: 1.53 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.55 | Np Likeness Score: -1.85 |
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):