| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2397098
Max Phase: Preclinical
Molecular Formula: C27H29NO5
Molecular Weight: 447.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2C)cc1
Standard InChI: InChI=1S/C27H29NO5/c1-18-7-5-6-8-22(18)27(29)28-14-13-19-15-25(31-3)26(32-4)16-23(19)24(28)17-33-21-11-9-20(30-2)10-12-21/h5-12,15-16,24H,13-14,17H2,1-4H3
Standard InChI Key: UXZVEGIFNXETTQ-UHFFFAOYSA-N
Associated Targets(non-human)
Glutamate NMDA receptor; Grin1/Grin2a 798 Activities
Ionotropic glutamate receptor NMDA 1/2D 870 Activities
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Glutamate NMDA receptor; Grin1/Grin2c 1127 Activities
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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: 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: 447.53 | Molecular Weight (Monoisotopic): 447.2046 | AlogP: 4.84 | #Rotatable Bonds: 7 |
| Polar Surface Area: 57.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.78 | CX LogD: 4.78 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.52 | Np Likeness Score: -0.48 |
References
| 1. Santangelo Freel RM, Ogden KK, Strong KL, Khatri A, Chepiga KM, Jensen HS, Traynelis SF, Liotta DC.. (2013) Synthesis and structure activity relationship of tetrahydroisoquinoline-based potentiators of GluN2C and GluN2D containing N-methyl-D-aspartate receptors., 56 (13): [PMID:23627311] [10.1021/jm400177t] |
Source
Source(1):