| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4171999
Max Phase: Preclinical
Molecular Formula: C24H20ClNO3S
Molecular Weight: 437.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1
Standard InChI: InChI=1S/C24H20ClNO3S/c1-15-6-2-3-7-18(15)16-10-12-17(13-11-16)22(27)26-21(24(28)29)14-30-23(26)19-8-4-5-9-20(19)25/h2-13,21,23H,14H2,1H3,(H,28,29)/t21-,23+/m0/s1
Standard InChI Key: WQPQTJFLCWWRJD-JTHBVZDNSA-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: 437.95 | Molecular Weight (Monoisotopic): 437.0852 | AlogP: 5.66 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.61 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.67 | CX Basic pKa: | CX LogP: 6.01 | CX LogD: 2.69 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.57 | Np Likeness Score: -0.75 |
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):