| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3892385
Max Phase: Preclinical
Molecular Formula: C18H22FN3OS
Molecular Weight: 347.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC1(C(=O)NCCCc1csc(N)n1)c1ccc(F)cc1
Standard InChI: InChI=1S/C18H22FN3OS/c1-17(2)11-18(17,12-5-7-13(19)8-6-12)15(23)21-9-3-4-14-10-24-16(20)22-14/h5-8,10H,3-4,9,11H2,1-2H3,(H2,20,22)(H,21,23)
Standard InChI Key: KQJLQZBRQPZBAW-UHFFFAOYSA-N
Associated Targets(non-human)
Lipoprotein lipase 268 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 347.46 | Molecular Weight (Monoisotopic): 347.1468 | AlogP: 3.28 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.70 | CX LogP: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -0.92 |
References
| 1. Geldenhuys WJ, Caporoso J, Leeper TC, Lee YK, Lin L, Darvesh AS, Sadana P.. (2017) Structure-activity and in vivo evaluation of a novel lipoprotein lipase (LPL) activator., 27 (2): [PMID:27913180] [10.1016/j.bmcl.2016.11.053] |
Source
Source(1):