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ID: ALA2397203
Max Phase: Preclinical
Molecular Formula: C25H25NO4
Molecular Weight: 403.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)C(COc1ccccc1)N(C(=O)c1ccccc1)CC2
Standard InChI: InChI=1S/C25H25NO4/c1-28-23-15-19-13-14-26(25(27)18-9-5-3-6-10-18)22(21(19)16-24(23)29-2)17-30-20-11-7-4-8-12-20/h3-12,15-16,22H,13-14,17H2,1-2H3
Standard InChI Key: PGKNSUIDKCUXMH-UHFFFAOYSA-N
Associated Targets(non-human)
Ionotropic glutamate receptor NMDA 1/2D 870 Activities
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: 403.48 | Molecular Weight (Monoisotopic): 403.1784 | AlogP: 4.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 48.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.61 | Np Likeness Score: -0.40 |
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):