| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4544715
Max Phase: Preclinical
Molecular Formula: C28H30N6O3S
Molecular Weight: 530.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCN(C(=O)c2ccc(-c3ccc4nc(C(C#N)C(=O)NCC(=O)NC5CCC5)sc4c3)cc2)CC1
Standard InChI: InChI=1S/C28H30N6O3S/c1-33-11-13-34(14-12-33)28(37)19-7-5-18(6-8-19)20-9-10-23-24(15-20)38-27(32-23)22(16-29)26(36)30-17-25(35)31-21-3-2-4-21/h5-10,15,21-22H,2-4,11-14,17H2,1H3,(H,30,36)(H,31,35)
Standard InChI Key: KDXNZYNRYYPCDU-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: 530.65 | Molecular Weight (Monoisotopic): 530.2100 | AlogP: 2.74 | #Rotatable Bonds: 7 |
| Polar Surface Area: 118.43 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.28 | CX Basic pKa: 6.86 | CX LogP: 1.94 | CX LogD: 1.82 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.49 | Np Likeness Score: -1.70 |
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):