| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3561235
Max Phase: Preclinical
Molecular Formula: C22H23N3O4S2
Molecular Weight: 457.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)cc1
Standard InChI: InChI=1S/C22H23N3O4S2/c1-14-12-21(15(2)25(14)18-6-10-20(11-7-18)31(23,28)29)22(27)13-30-19-8-4-17(5-9-19)24-16(3)26/h4-12H,13H2,1-3H3,(H,24,26)(H2,23,28,29)
Standard InChI Key: WXLGXQNITHVMNC-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: 457.58 | Molecular Weight (Monoisotopic): 457.1130 | AlogP: 3.67 | #Rotatable Bonds: 7 |
| Polar Surface Area: 111.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.71 | CX Basic pKa: | CX LogP: 2.73 | CX LogD: 2.73 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.42 | Np Likeness Score: -2.21 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):