| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4560915
Max Phase: Preclinical
Molecular Formula: C20H25N3O
Molecular Weight: 323.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(C#N)C(CC(C)C)C(C(=O)Nc2ccccc2C)=C(C)N1
Standard InChI: InChI=1S/C20H25N3O/c1-12(2)10-16-17(11-21)14(4)22-15(5)19(16)20(24)23-18-9-7-6-8-13(18)3/h6-9,12,16,22H,10H2,1-5H3,(H,23,24)
Standard InChI Key: RJCWVOBTJLGEPJ-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: 323.44 | Molecular Weight (Monoisotopic): 323.1998 | AlogP: 4.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.92 | 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: 0.68 | CX LogP: 3.33 | CX LogD: 3.33 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.87 | Np Likeness Score: -1.18 |
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):