| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3559854
Max Phase: Preclinical
Molecular Formula: C22H24N2O2S2
Molecular Weight: 412.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(CCc3cccs3)c2C)cc1
Standard InChI: InChI=1S/C22H24N2O2S2/c1-15-13-21(16(2)24(15)11-10-19-5-4-12-27-19)22(26)14-28-20-8-6-18(7-9-20)23-17(3)25/h4-9,12-13H,10-11,14H2,1-3H3,(H,23,25)
Standard InChI Key: XSUVKKAGEGBNBT-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 |
|---|
Metabotropic glutamate receptor 7 376 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 412.58 | Molecular Weight (Monoisotopic): 412.1279 | AlogP: 5.34 | #Rotatable Bonds: 8 |
| Polar Surface Area: 51.10 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.96 | CX Basic pKa: | CX LogP: 4.39 | CX LogD: 4.39 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.40 | Np Likeness Score: -2.60 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):