| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4792885
Max Phase: Preclinical
Molecular Formula: C21H25NO2
Molecular Weight: 323.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cccc(-c2ccc(CN3CCCCC3)cc2)c1
Standard InChI: InChI=1S/C21H25NO2/c1-2-24-21(23)20-8-6-7-19(15-20)18-11-9-17(10-12-18)16-22-13-4-3-5-14-22/h6-12,15H,2-5,13-14,16H2,1H3
Standard InChI Key: KJGKJNHGYKGICW-UHFFFAOYSA-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: Unknown | 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: 323.44 | Molecular Weight (Monoisotopic): 323.1885 | AlogP: 4.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 29.54 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.41 | CX LogP: 4.77 | CX LogD: 2.77 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.76 | Np Likeness Score: -1.02 |
References
| 1. Mayer N,Schweiger M,Fuchs E,Migglautsch AK,Doler C,Grabner GF,Romauch M,Melcher MC,Zechner R,Zimmermann R,Breinbauer R. (2020) Structure-activity relationship studies for the development of inhibitors of murine adipose triglyceride lipase (ATGL)., 28 (16): [PMID:32690265] [10.1016/j.bmc.2020.115610] |
Source
Source(1):