| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3561539
Max Phase: Preclinical
Molecular Formula: C22H21F2NO3S
Molecular Weight: 417.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(SCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)cc1
Standard InChI: InChI=1S/C22H21F2NO3S/c1-14-12-20(21(26)13-29-19-10-8-17(27-3)9-11-19)15(2)25(14)16-4-6-18(7-5-16)28-22(23)24/h4-12,22H,13H2,1-3H3
Standard InChI Key: LKAQDCQASCWLEL-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: 417.48 | Molecular Weight (Monoisotopic): 417.1210 | AlogP: 5.68 | #Rotatable Bonds: 8 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.49 | CX LogD: 5.49 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.35 | Np Likeness Score: -2.06 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):