| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3959042
Max Phase: Preclinical
Molecular Formula: C21H21F3N4
Molecular Weight: 386.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)N1CCn2c(CCc3ccccc3)c(C(F)(F)F)c3cccc(c32)C1
Standard InChI: InChI=1S/C21H21F3N4/c22-21(23,24)18-16-8-4-7-15-13-27(20(25)26)11-12-28(19(15)16)17(18)10-9-14-5-2-1-3-6-14/h1-8H,9-13H2,(H3,25,26)
Standard InChI Key: DHHAWTNLOXKDNN-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: 386.42 | Molecular Weight (Monoisotopic): 386.1718 | AlogP: 4.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.04 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.74 | CX LogP: 4.36 | CX LogD: 1.95 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: -0.44 |
References
| 1. (2015) Tricyclic indole derivatives useful endothelial lipase inhibitors, |
Source
Source(1):