| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4787365
Max Phase: Preclinical
Molecular Formula: C17H17NO5
Molecular Weight: 315.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cccc(-c2ccc(OCC)c([N+](=O)[O-])c2)c1
Standard InChI: InChI=1S/C17H17NO5/c1-3-22-16-9-8-13(11-15(16)18(20)21)12-6-5-7-14(10-12)17(19)23-4-2/h5-11H,3-4H2,1-2H3
Standard InChI Key: FQDFPIMLUNZGJR-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: 315.32 | Molecular Weight (Monoisotopic): 315.1107 | AlogP: 3.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.46 | Np Likeness Score: -1.16 |
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):