| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4560771
Max Phase: Preclinical
Molecular Formula: C21H25IN2O2
Molecular Weight: 464.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)Nc2ccccc2I)C(CC(C)C)C2=C(CCCC2=O)N1
Standard InChI: InChI=1S/C21H25IN2O2/c1-12(2)11-14-19(21(26)24-16-8-5-4-7-15(16)22)13(3)23-17-9-6-10-18(25)20(14)17/h4-5,7-8,12,14,23H,6,9-11H2,1-3H3,(H,24,26)
Standard InChI Key: CUAHMRMBBASWHX-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: 464.35 | Molecular Weight (Monoisotopic): 464.0961 | AlogP: 4.78 | #Rotatable Bonds: 4 |
| 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: 12.89 | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: -1.02 |
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):