| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4791059
Max Phase: Preclinical
Molecular Formula: C16H19NO3S
Molecular Weight: 305.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCNS(=O)(=O)c1cccc(-c2ccc(OCC)cc2)c1
Standard InChI: InChI=1S/C16H19NO3S/c1-3-17-21(18,19)16-7-5-6-14(12-16)13-8-10-15(11-9-13)20-4-2/h5-12,17H,3-4H2,1-2H3
Standard InChI Key: WSGTXHYGSGKOPE-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: 305.40 | Molecular Weight (Monoisotopic): 305.1086 | AlogP: 3.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.10 | CX Basic pKa: | CX LogP: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.89 | Np Likeness Score: -1.59 |
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):