| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4569482
Max Phase: Preclinical
Molecular Formula: C22H22N2O3
Molecular Weight: 362.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)Nc2ccccc2C)C(c2ccoc2)C2=C(CCCC2=O)N1
Standard InChI: InChI=1S/C22H22N2O3/c1-13-6-3-4-7-16(13)24-22(26)19-14(2)23-17-8-5-9-18(25)21(17)20(19)15-10-11-27-12-15/h3-4,6-7,10-12,20,23H,5,8-9H2,1-2H3,(H,24,26)
Standard InChI Key: XJCVHKVENWVXJU-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: 362.43 | Molecular Weight (Monoisotopic): 362.1630 | AlogP: 4.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.34 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.86 | Np Likeness Score: -1.04 |
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):