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ID: ALA2397272
Max Phase: Preclinical
Molecular Formula: C27H28BrNO4
Molecular Weight: 510.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Br)c2)cc1
Standard InChI: InChI=1S/C27H28BrNO4/c1-31-22-10-7-18(8-11-22)9-12-24-23-17-26(33-3)25(32-2)16-19(23)13-14-29(24)27(30)20-5-4-6-21(28)15-20/h4-8,10-11,15-17,24H,9,12-14H2,1-3H3
Standard InChI Key: MTBMVIQPAZQLBZ-UHFFFAOYSA-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: 510.43 | Molecular Weight (Monoisotopic): 509.1202 | AlogP: 5.85 | #Rotatable Bonds: 7 |
| Polar Surface Area: 48.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.85 | CX LogD: 5.85 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.40 | Np Likeness Score: -0.35 |
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):