| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4800585
Max Phase: Preclinical
Molecular Formula: C16H17NO3
Molecular Weight: 271.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1ccnc(-c2ccc(OCC)cc2)c1
Standard InChI: InChI=1S/C16H17NO3/c1-3-19-14-7-5-12(6-8-14)15-11-13(9-10-17-15)16(18)20-4-2/h5-11H,3-4H2,1-2H3
Standard InChI Key: KPLGHLBFCKVYMS-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: 271.32 | Molecular Weight (Monoisotopic): 271.1208 | AlogP: 3.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 48.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.91 | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: -1.08 |
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):