| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4751137
Max Phase: Preclinical
Molecular Formula: C17H17FO4
Molecular Weight: 304.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(F)cc1OCc1ccc(CCC(=O)O)cc1
Standard InChI: InChI=1S/C17H17FO4/c1-21-15-8-7-14(18)10-16(15)22-11-13-4-2-12(3-5-13)6-9-17(19)20/h2-5,7-8,10H,6,9,11H2,1H3,(H,19,20)
Standard InChI Key: IRSYGMGLIIMIBP-UHFFFAOYSA-N
Associated Targets(Human)
G-protein coupled receptor 120 2999 Activities
Free fatty acid receptor 1 4763 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 304.32 | Molecular Weight (Monoisotopic): 304.1111 | AlogP: 3.43 | #Rotatable Bonds: 7 |
| Polar Surface Area: 55.76 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.16 | CX Basic pKa: | CX LogP: 3.61 | CX LogD: 0.55 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -0.51 |
References
| 1. Xu F,Zhao Y,Zhou H,Li C,Zhang X,Hou T,Qu L,Wei L,Wang J,Liu Y,Liang X. (2020) Synthesis and evaluation of 3-(4-(phenoxymethyl)phenyl)propanoic acid and N-phenylbenzenesulfonamide derivatives as FFA4 agonists., 30 (24): [PMID:33127539] [10.1016/j.bmcl.2020.127650] |
Source
Source(1):