| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4170872
Max Phase: Preclinical
Molecular Formula: C21H19ClN2O3S
Molecular Weight: 414.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C(=O)[C@H](CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2Cl)cs1
Standard InChI: InChI=1S/C21H19ClN2O3S/c1-24(21-23-18(13-28-21)16-9-5-6-10-17(16)22)20(27)15(12-19(25)26)11-14-7-3-2-4-8-14/h2-10,13,15H,11-12H2,1H3,(H,25,26)/t15-/m0/s1
Standard InChI Key: OBDALOKUUNSYAK-HNNXBMFYSA-N
Associated Targets(Human)
Free fatty acid receptor 2 545 Activities
Associated Targets(non-human)
Free fatty acid receptor 2 35 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 414.91 | Molecular Weight (Monoisotopic): 414.0805 | AlogP: 4.76 | #Rotatable Bonds: 7 |
| Polar Surface Area: 70.50 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.53 | CX Basic pKa: | CX LogP: 5.00 | CX LogD: 2.22 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: -1.06 |
References
| 1. Hoveyda HR, Fraser GL, Zoute L, Dutheuil G, Schils D, Brantis C, Lapin A, Parcq J, Guitard S, Lenoir F, Bousmaqui ME, Rorive S, Hospied S, Blanc S, Bernard J, Ooms F, McNelis JC, Olefsky JM.. (2018) N-Thiazolylamide-based free fatty-acid 2 receptor agonists: Discovery, lead optimization and demonstration of off-target effect in a diabetes model., 26 (18): [PMID:30253886] [10.1016/j.bmc.2018.09.015] |
Source
Source(1):