| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3922843
Max Phase: Preclinical
Molecular Formula: C14H17N3O
Molecular Weight: 243.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccccc1)NCCCn1ccnc1
Standard InChI: InChI=1S/C14H17N3O/c18-14(11-13-5-2-1-3-6-13)16-7-4-9-17-10-8-15-12-17/h1-3,5-6,8,10,12H,4,7,9,11H2,(H,16,18)
Standard InChI Key: QTCHOYQEJRIXGP-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: 243.31 | Molecular Weight (Monoisotopic): 243.1372 | AlogP: 1.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.79 | CX LogP: 0.99 | CX LogD: 0.93 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.78 | Np Likeness Score: -1.72 |
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):