| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4173130
Max Phase: Preclinical
Molecular Formula: C26H20ClNO4S
Molecular Weight: 477.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1C#Cc1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1
Standard InChI: InChI=1S/C26H20ClNO4S/c1-32-23-9-5-2-6-18(23)13-10-17-11-14-19(15-12-17)24(29)28-22(26(30)31)16-33-25(28)20-7-3-4-8-21(20)27/h2-9,11-12,14-15,22,25H,16H2,1H3,(H,30,31)/t22-,25+/m0/s1
Standard InChI Key: UQIUYRFRTDOYJE-WIOPSUGQSA-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: 477.97 | Molecular Weight (Monoisotopic): 477.0802 | AlogP: 5.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.84 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.29 | CX Basic pKa: | CX LogP: 5.81 | CX LogD: 2.38 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.53 | Np Likeness Score: -0.76 |
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):