| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4647809
Max Phase: Preclinical
Molecular Formula: C23H22ClNO4S
Molecular Weight: 443.95
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(OCC2c3sc(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
Standard InChI: InChI=1S/C23H22ClNO4S/c1-27-18-6-8-19(9-7-18)29-14-20-22-15(13-21(28-2)30-22)10-11-25(20)23(26)16-4-3-5-17(24)12-16/h3-9,12-13,20H,10-11,14H2,1-2H3
Standard InChI Key: PIMWEPWLSMVQOH-UHFFFAOYSA-N
Associated Targets(non-human)
Glutamate NMDA receptor; Grin1/Grin2c 1127 Activities
Ionotropic glutamate receptor NMDA 1/2D 870 Activities
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Glutamate NMDA receptor; Grin1/Grin2a 798 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Glutamate NMDA receptor; Grin1/Grin2b 1028 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: Unknown | 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: 443.95 | Molecular Weight (Monoisotopic): 443.0958 | AlogP: 5.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 48.00 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.11 | CX LogD: 5.11 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -0.94 |
References
| 1. Epplin MP, Mohan A, Harris LD, Zhu Z, Strong KL, Bacsa J, Le P, Menaldino DS, Traynelis SF, Liotta DC.. (2020) Discovery of Dihydropyrrolo[1,2-a]pyrazin-3(4H)-one-Based Second-Generation GluN2C- and GluN2D-Selective Positive Allosteric Modulators (PAMs) of the N-Methyl-d-Aspartate (NMDA) Receptor., 63 (14): [PMID:32538088] [10.1021/acs.jmedchem.9b01733] |
Source
Source(1):