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ID: ALA3970136
Max Phase: Preclinical
Molecular Formula: C27H24F3N3O
Molecular Weight: 463.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1)N1CCn2c(CCc3ccccc3)c(C(F)(F)F)c3cccc(c32)C1
Standard InChI: InChI=1S/C27H24F3N3O/c28-27(29,30)24-22-13-7-10-20-18-32(26(34)31-21-11-5-2-6-12-21)16-17-33(25(20)22)23(24)15-14-19-8-3-1-4-9-19/h1-13H,14-18H2,(H,31,34)
Standard InChI Key: ZDJWTQWMWCXPCQ-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: 463.50 | Molecular Weight (Monoisotopic): 463.1871 | AlogP: 6.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.27 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.38 | CX Basic pKa: | CX LogP: 6.38 | CX LogD: 6.38 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.37 | Np Likeness Score: -0.96 |
References
| 1. (2015) Tricyclic indole derivatives useful endothelial lipase inhibitors, |
Source
Source(1):