| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4761616
Max Phase: Preclinical
Molecular Formula: C13H14N2O2S
Molecular Weight: 262.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(NS(=O)(=O)c2ccccc2)ccc1N
Standard InChI: InChI=1S/C13H14N2O2S/c1-10-9-11(7-8-13(10)14)15-18(16,17)12-5-3-2-4-6-12/h2-9,15H,14H2,1H3
Standard InChI Key: AXBUMSWYJVFITQ-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: 262.33 | Molecular Weight (Monoisotopic): 262.0776 | AlogP: 2.38 | #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: 8.39 | CX Basic pKa: 4.07 | CX LogP: 2.15 | CX LogD: 2.11 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: -1.73 |
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):