| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4170955
Max Phase: Preclinical
Molecular Formula: C24H19ClFNO4S
Molecular Weight: 471.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)SC[C@H]3C(=O)O)cc2)c1F
Standard InChI: InChI=1S/C24H19ClFNO4S/c1-31-20-8-4-6-16(21(20)26)14-9-11-15(12-10-14)22(28)27-19(24(29)30)13-32-23(27)17-5-2-3-7-18(17)25/h2-12,19,23H,13H2,1H3,(H,29,30)/t19-,23+/m0/s1
Standard InChI Key: ODTDKPLFWZOPRW-WMZHIEFXSA-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: 471.94 | Molecular Weight (Monoisotopic): 471.0707 | AlogP: 5.50 | #Rotatable Bonds: 5 |
| 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: 3.56 | CX Basic pKa: | CX LogP: 5.48 | CX LogD: 2.12 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -0.74 |
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):