| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4174384
Max Phase: Preclinical
Molecular Formula: C22H19NO5S
Molecular Weight: 409.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccco3)SC[C@H]2C(=O)O)cc1
Standard InChI: InChI=1S/C22H19NO5S/c1-27-18-6-3-2-5-16(18)14-8-10-15(11-9-14)20(24)23-17(22(25)26)13-29-21(23)19-7-4-12-28-19/h2-12,17,21H,13H2,1H3,(H,25,26)/t17-,21+/m0/s1
Standard InChI Key: QUZDZTQMVADORW-LAUBAEHRSA-N
Associated Targets(Human)
Free fatty acid receptor 2 545 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: 409.46 | Molecular Weight (Monoisotopic): 409.0984 | AlogP: 4.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.98 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.80 | CX Basic pKa: | CX LogP: 3.79 | CX LogD: 0.53 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: -0.55 |
References
| 1. Hansen AH, Sergeev E, Bolognini D, Sprenger RR, Ekberg JH, Ejsing CS, McKenzie CJ, Rexen Ulven E, Milligan G, Ulven T.. (2018) Discovery of a Potent Thiazolidine Free Fatty Acid Receptor 2 Agonist with Favorable Pharmacokinetic Properties., 61 (21): [PMID:30247908] [10.1021/acs.jmedchem.8b00855] |
Source
Source(1):