| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3427357
Max Phase: Preclinical
Molecular Formula: C19H23N3O2
Molecular Weight: 325.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(/C=N/N2CCN(CCc3ccccc3)CC2)c(O)c1
Standard InChI: InChI=1S/C19H23N3O2/c23-18-7-6-17(19(24)14-18)15-20-22-12-10-21(11-13-22)9-8-16-4-2-1-3-5-16/h1-7,14-15,23-24H,8-13H2/b20-15+
Standard InChI Key: NYNJCGUDQXDRET-HMMYKYKNSA-N
Associated Targets(non-human)
Patatin-like phospholipase domain-containing protein 2 302 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: 325.41 | Molecular Weight (Monoisotopic): 325.1790 | AlogP: 2.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.30 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.67 | CX Basic pKa: 7.42 | CX LogP: 2.62 | CX LogD: 2.47 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.83 | Np Likeness Score: -0.70 |
References
| 1. Mayer N, Schweiger M, Melcher MC, Fledelius C, Zechner R, Zimmermann R, Breinbauer R.. (2015) Structure-activity studies in the development of a hydrazone based inhibitor of adipose-triglyceride lipase (ATGL)., 23 (12): [PMID:25778769] [10.1016/j.bmc.2015.02.051] |
Source
Source(1):