| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4590614
Max Phase: Preclinical
Molecular Formula: C22H20N2O3
Molecular Weight: 360.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1NC(=O)c1c(C)nc2c(c1-c1ccco1)C(=O)CCC2
Standard InChI: InChI=1S/C22H20N2O3/c1-13-7-3-4-8-15(13)24-22(26)19-14(2)23-16-9-5-10-17(25)20(16)21(19)18-11-6-12-27-18/h3-4,6-8,11-12H,5,9-10H2,1-2H3,(H,24,26)
Standard InChI Key: RNUBUJHKWSZSED-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: 360.41 | Molecular Weight (Monoisotopic): 360.1474 | AlogP: 4.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.20 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.23 | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: -1.37 |
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):