| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3427350
Max Phase: Preclinical
Molecular Formula: C21H21N3
Molecular Weight: 315.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C(=N/N1CCN(c2ccccc2)CC1)\c1ccc2ccccc2c1
Standard InChI: InChI=1S/C21H21N3/c1-2-8-21(9-3-1)23-12-14-24(15-13-23)22-17-18-10-11-19-6-4-5-7-20(19)16-18/h1-11,16-17H,12-15H2/b22-17+
Standard InChI Key: NLGUQCOPOLRZLS-OQKWZONESA-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: 315.42 | Molecular Weight (Monoisotopic): 315.1735 | AlogP: 4.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 18.84 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.24 | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -1.20 |
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):