| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4751828
Max Phase: Preclinical
Molecular Formula: C12H11N3O4S
Molecular Weight: 293.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ccc(NS(=O)(=O)c2ccccc2)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C12H11N3O4S/c13-11-7-6-9(8-12(11)15(16)17)14-20(18,19)10-4-2-1-3-5-10/h1-8,14H,13H2
Standard InChI Key: GQTSATIPZYKDAN-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: 293.30 | Molecular Weight (Monoisotopic): 293.0470 | AlogP: 1.98 | #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: 7.93 | CX Basic pKa: 0.98 | CX LogP: 2.22 | CX LogD: 2.12 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.51 | Np Likeness Score: -1.96 |
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):