| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3931553
Max Phase: Preclinical
Molecular Formula: C22H22F3N3O
Molecular Weight: 401.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCC(=O)N1CCn2c(CCc3ccccc3)c(C(F)(F)F)c3cccc(c32)C1
Standard InChI: InChI=1S/C22H22F3N3O/c23-22(24,25)20-17-8-4-7-16-14-27(19(29)13-26)11-12-28(21(16)17)18(20)10-9-15-5-2-1-3-6-15/h1-8H,9-14,26H2
Standard InChI Key: VQIOWHJFBCILGY-UHFFFAOYSA-N
Associated Targets(Human)
Endothelial lipase 1021 Activities
Associated Targets(non-human)
Endothelial lipase 55 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: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 401.43 | Molecular Weight (Monoisotopic): 401.1715 | AlogP: 3.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.13 | CX LogP: 3.55 | CX LogD: 2.74 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.72 | Np Likeness Score: -0.68 |
References
| 1. (2015) Tricyclic indole derivatives useful endothelial lipase inhibitors, |
Source
Source(1):