| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3911439
Max Phase: Preclinical
Molecular Formula: C14H17N3OS
Molecular Weight: 275.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccc(S)cc1)NCCCn1ccnc1
Standard InChI: InChI=1S/C14H17N3OS/c18-14(10-12-2-4-13(19)5-3-12)16-6-1-8-17-9-7-15-11-17/h2-5,7,9,11,19H,1,6,8,10H2,(H,16,18)
Standard InChI Key: YMFUYDUYVVDPRN-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: 275.38 | Molecular Weight (Monoisotopic): 275.1092 | AlogP: 1.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 46.92 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.20 | CX Basic pKa: 6.92 | CX LogP: 0.26 | CX LogD: 0.07 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.62 | Np Likeness Score: -1.69 |
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):