| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4584743
Max Phase: Preclinical
Molecular Formula: C22H28N2O2
Molecular Weight: 352.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCC1C(C(=O)Nc2ccccc2C)=C(C)NC2=C1C(=O)CCC2
Standard InChI: InChI=1S/C22H28N2O2/c1-4-5-10-16-20(22(26)24-17-11-7-6-9-14(17)2)15(3)23-18-12-8-13-19(25)21(16)18/h6-7,9,11,16,23H,4-5,8,10,12-13H2,1-3H3,(H,24,26)
Standard InChI Key: ZWMOHKAOINKCSP-UHFFFAOYSA-N
Associated Targets(Human)
Free fatty acid receptor 3 304 Activities
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: 352.48 | Molecular Weight (Monoisotopic): 352.2151 | AlogP: 4.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.81 | Np Likeness Score: -1.03 |
References
| 1. Ulven ER, Quon T, Sergeev E, Barki N, Brvar M, Hudson BD, Dutta P, Hansen AH, Bielefeldt LØ, Tobin AB, McKenzie CJ, Milligan G, Ulven T.. (2020) Structure-Activity Relationship Studies of Tetrahydroquinolone Free Fatty Acid Receptor 3 Modulators., 63 (7): [PMID:32141297] [10.1021/acs.jmedchem.9b02036] |
Source
Source(1):