| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3427360
Max Phase: Preclinical
Molecular Formula: C18H20N2O2
Molecular Weight: 296.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(/C=N/N2CCC(c3ccccc3)CC2)c(O)c1
Standard InChI: InChI=1S/C18H20N2O2/c21-17-7-6-16(18(22)12-17)13-19-20-10-8-15(9-11-20)14-4-2-1-3-5-14/h1-7,12-13,15,21-22H,8-11H2/b19-13+
Standard InChI Key: NWSFUOLAJZBQND-CPNJWEJPSA-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: 296.37 | Molecular Weight (Monoisotopic): 296.1525 | AlogP: 3.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.64 | CX Basic pKa: 3.54 | CX LogP: 3.23 | CX LogD: 3.21 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -0.31 |
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):