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ID: ALA2397118
Max Phase: Preclinical
Molecular Formula: C27H27NO4
Molecular Weight: 429.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C/C2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2)cc1
Standard InChI: InChI=1S/C27H27NO4/c1-30-22-12-9-19(10-13-22)11-14-24-23-18-26(32-3)25(31-2)17-21(23)15-16-28(24)27(29)20-7-5-4-6-8-20/h4-14,17-18,24H,15-16H2,1-3H3/b14-11+
Standard InChI Key: DGCPNCAPLAHYHM-SDNWHVSQSA-N
Associated Targets(non-human)
Glutamate receptor ionotropic, AMPA 1 398 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
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Glutamate NMDA receptor; Grin1/Grin2a 798 Activities
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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: 429.52 | Molecular Weight (Monoisotopic): 429.1940 | AlogP: 5.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 48.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.96 | CX LogD: 4.96 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.54 | Np Likeness Score: -0.11 |
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):