| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4778107
Max Phase: Preclinical
Molecular Formula: C13H10F3N3O4S
Molecular Weight: 361.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1C(F)(F)F
Standard InChI: InChI=1S/C13H10F3N3O4S/c14-13(15,16)11-7-8(1-6-12(11)17)18-24(22,23)10-4-2-9(3-5-10)19(20)21/h1-7,18H,17H2
Standard InChI Key: DSLOUTYTZBNWCX-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: 361.30 | Molecular Weight (Monoisotopic): 361.0344 | AlogP: 3.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 115.33 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.66 | CX Basic pKa: 2.24 | CX LogP: 2.45 | CX LogD: 2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.49 | Np Likeness Score: -1.86 |
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):