| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4567192
Max Phase: Preclinical
Molecular Formula: C22H22N2O4
Molecular Weight: 378.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccco1
Standard InChI: InChI=1S/C22H22N2O4/c1-13-19(22(26)24-14-7-3-4-10-17(14)27-2)21(18-11-6-12-28-18)20-15(23-13)8-5-9-16(20)25/h3-4,6-7,10-12,21,23H,5,8-9H2,1-2H3,(H,24,26)
Standard InChI Key: DOHGSZRKARZSJP-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: 378.43 | Molecular Weight (Monoisotopic): 378.1580 | AlogP: 3.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.34 | CX Basic pKa: | CX LogP: 2.02 | CX LogD: 2.02 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.84 | Np Likeness Score: -1.39 |
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):