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ID: ALA2397102
Max Phase: Preclinical
Molecular Formula: C26H26BrNO5
Molecular Weight: 512.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(Br)cc2)cc1
Standard InChI: InChI=1S/C26H26BrNO5/c1-30-20-8-10-21(11-9-20)33-16-23-22-15-25(32-3)24(31-2)14-18(22)12-13-28(23)26(29)17-4-6-19(27)7-5-17/h4-11,14-15,23H,12-13,16H2,1-3H3
Standard InChI Key: ZFGBMCGJPLIZHK-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: 512.40 | Molecular Weight (Monoisotopic): 511.0994 | AlogP: 5.29 | #Rotatable Bonds: 7 |
| Polar Surface Area: 57.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.04 | CX LogD: 5.04 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.43 | Np Likeness Score: -0.46 |
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):