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ID: ALA5280990
Max Phase: Preclinical
Molecular Formula: C16H13BrCl2N2O3
Molecular Weight: 432.10
Associated Items:
Representations
Canonical SMILES: CCOc1cc(Cl)c(Cl)c(/C=N/NC(=O)c2ccccc2Br)c1O
Standard InChI: InChI=1S/C16H13BrCl2N2O3/c1-2-24-13-7-12(18)14(19)10(15(13)22)8-20-21-16(23)9-5-3-4-6-11(9)17/h3-8,22H,2H2,1H3,(H,21,23)/b20-8+
Standard InChI Key: JOECGEFMHVYUBA-DNTJNYDQSA-N
Associated Targets(Human)
Glutamate NMDA receptor; GRIN1/GRIN2A 719 Activities
Glutamate NMDA receptor; GRIN1/GRIN2B 726 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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PC-12 7051 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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
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Properties
| Molecular Weight: 432.10 | Molecular Weight (Monoisotopic): 429.9487 | AlogP: 4.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.19 | CX Basic pKa: | CX LogP: 4.84 | CX LogD: 4.77 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.54 | Np Likeness Score: -1.45 |
References
| 1. Chen X, Zhu H, Liu X, Li Q, Dong M.. (2023) Design and synthesis of novel GluN2A NMDAR positive allosteric modulators via scaffold hopping strategy as anti-stroke therapeutic agents., 83 [PMID:36934527] [10.1016/j.bmc.2023.117236] |
Source
Source(1):