| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4175443
Max Phase: Preclinical
Molecular Formula: C25H18ClNO3S
Molecular Weight: 447.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@@H]1CS[C@H](c2ccccc2Cl)N1C(=O)c1ccc(C#Cc2ccccc2)cc1
Standard InChI: InChI=1S/C25H18ClNO3S/c26-21-9-5-4-8-20(21)24-27(22(16-31-24)25(29)30)23(28)19-14-12-18(13-15-19)11-10-17-6-2-1-3-7-17/h1-9,12-15,22,24H,16H2,(H,29,30)/t22-,24+/m0/s1
Standard InChI Key: HFMMBBOELQDPBN-LADGPHEKSA-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: 447.94 | Molecular Weight (Monoisotopic): 447.0696 | AlogP: 5.08 | #Rotatable Bonds: 3 |
| 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: 3.30 | CX Basic pKa: | CX LogP: 5.97 | CX LogD: 2.54 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.57 | Np Likeness Score: -0.79 |
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):