| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3561545
Max Phase: Preclinical
Molecular Formula: C22H21FN2O2S
Molecular Weight: 396.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3cccc(F)c3)c2C)cc1
Standard InChI: InChI=1S/C22H21FN2O2S/c1-14-11-21(15(2)25(14)19-6-4-5-17(23)12-19)22(27)13-28-20-9-7-18(8-10-20)24-16(3)26/h4-12H,13H2,1-3H3,(H,24,26)
Standard InChI Key: JOIHRJCYZWQSEI-UHFFFAOYSA-N
Associated Targets(Human)
Metabotropic glutamate receptor 8 361 Activities
Metabotropic glutamate receptor 4 2320 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Metabotropic glutamate receptor 7 376 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 |
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Properties
| Molecular Weight: 396.49 | Molecular Weight (Monoisotopic): 396.1308 | AlogP: 5.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 51.10 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.93 | CX Basic pKa: | CX LogP: 4.26 | CX LogD: 4.26 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: -2.44 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):