| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4799103
Max Phase: Preclinical
Molecular Formula: C17H19F3N2O2S
Molecular Weight: 372.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(N)c(C(F)(F)F)c2)cc1
Standard InChI: InChI=1S/C17H19F3N2O2S/c1-16(2,3)11-4-7-13(8-5-11)25(23,24)22-12-6-9-15(21)14(10-12)17(18,19)20/h4-10,22H,21H2,1-3H3
Standard InChI Key: NHCNWQVFTNLDJV-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 |
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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: 372.41 | Molecular Weight (Monoisotopic): 372.1119 | AlogP: 4.39 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.40 | CX Basic pKa: 2.35 | CX LogP: 4.05 | CX LogD: 4.02 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.79 | Np Likeness Score: -1.62 |
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):