| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4791789
Max Phase: Preclinical
Molecular Formula: C14H13F3N2O3S
Molecular Weight: 346.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)Nc2ccc(N)c(C(F)(F)F)c2)cc1
Standard InChI: InChI=1S/C14H13F3N2O3S/c1-22-10-3-5-11(6-4-10)23(20,21)19-9-2-7-13(18)12(8-9)14(15,16)17/h2-8,19H,18H2,1H3
Standard InChI Key: GROYHDRHYSCXBH-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: 346.33 | Molecular Weight (Monoisotopic): 346.0599 | AlogP: 3.10 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.53 | CX Basic pKa: 2.31 | CX LogP: 2.35 | CX LogD: 2.32 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.83 | Np Likeness Score: -1.51 |
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):