| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3561038
Max Phase: Preclinical
Molecular Formula: C21H26N2O3S
Molecular Weight: 386.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(CC3CCCO3)c2C)cc1
Standard InChI: InChI=1S/C21H26N2O3S/c1-14-11-20(15(2)23(14)12-18-5-4-10-26-18)21(25)13-27-19-8-6-17(7-9-19)22-16(3)24/h6-9,11,18H,4-5,10,12-13H2,1-3H3,(H,22,24)
Standard InChI Key: MWPCXJCTPBTOTL-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: 386.52 | Molecular Weight (Monoisotopic): 386.1664 | AlogP: 4.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 60.33 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.96 | CX Basic pKa: | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.57 | Np Likeness Score: -1.88 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):