| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4579352
Max Phase: Preclinical
Molecular Formula: C20H17Cl2N3O2S
Molecular Weight: 434.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)C(c2cscn2)C2=C(CCCC2=O)N1
Standard InChI: InChI=1S/C20H17Cl2N3O2S/c1-10-17(20(27)25-14-7-11(21)5-6-12(14)22)19(15-8-28-9-23-15)18-13(24-10)3-2-4-16(18)26/h5-9,19,24H,2-4H2,1H3,(H,25,27)
Standard InChI Key: LMNCYVRGOIDEGB-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: 434.35 | Molecular Weight (Monoisotopic): 433.0419 | AlogP: 5.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.09 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.39 | CX Basic pKa: 2.22 | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -2.01 |
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):