| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3560612
Max Phase: Preclinical
Molecular Formula: C23H22F2N2O4
Molecular Weight: 428.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(OCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)cc1
Standard InChI: InChI=1S/C23H22F2N2O4/c1-14-12-21(15(2)27(14)18-6-10-20(11-7-18)31-23(24)25)22(29)13-30-19-8-4-17(5-9-19)26-16(3)28/h4-12,23H,13H2,1-3H3,(H,26,28)
Standard InChI Key: OELJWSCTEOSSHN-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 |
|---|
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: 428.44 | Molecular Weight (Monoisotopic): 428.1548 | AlogP: 4.92 | #Rotatable Bonds: 8 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -2.00 |
References
| 1. PubChem BioAssay data set, |
| 2. Abdel-Rahman SA, Rehman AU, Gabr MT.. (2023) Discovery of First-in-Class Small Molecule Inhibitors of Lymphocyte Activation Gene 3 (LAG-3)., 14 (5): [PMID:37197466] [10.1021/acsmedchemlett.3c00054] |
Source
Source(2):