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ID: ALA3977383
Max Phase: Preclinical
Molecular Formula: C21H21F3N2O2S
Molecular Weight: 422.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)N1CCn2c(CCc3ccccc3)c(C(F)(F)F)c3cccc(c32)C1
Standard InChI: InChI=1S/C21H21F3N2O2S/c1-29(27,28)25-12-13-26-18(11-10-15-6-3-2-4-7-15)19(21(22,23)24)17-9-5-8-16(14-25)20(17)26/h2-9H,10-14H2,1H3
Standard InChI Key: VCZPAUZUTMEULW-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: 422.47 | Molecular Weight (Monoisotopic): 422.1276 | AlogP: 4.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.31 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -0.86 |
References
| 1. (2015) Tricyclic indole derivatives useful endothelial lipase inhibitors, |
Source
Source(1):