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ID: ALA3945916
Max Phase: Preclinical
Molecular Formula: C22H23F3N2O
Molecular Weight: 388.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCCN1CCn2c(CCc3ccccc3)c(C(F)(F)F)c3cccc(c32)C1
Standard InChI: InChI=1S/C22H23F3N2O/c23-22(24,25)20-18-8-4-7-17-15-26(13-14-28)11-12-27(21(17)18)19(20)10-9-16-5-2-1-3-6-16/h1-8,28H,9-15H2
Standard InChI Key: FJNIFRWFQXCKTF-UHFFFAOYSA-N
Associated Targets(Human)
Endothelial lipase 1021 Activities
Associated Targets(non-human)
Endothelial lipase 55 Activities
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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: 388.43 | Molecular Weight (Monoisotopic): 388.1762 | AlogP: 4.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 28.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.96 | CX LogP: 4.55 | CX LogD: 4.42 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -0.58 |
References
| 1. (2015) Tricyclic indole derivatives useful endothelial lipase inhibitors, |
Source
Source(1):