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ID: ALA4543330
Max Phase: Preclinical
Molecular Formula: C16H17BrO2
Molecular Weight: 321.21
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCc1ccc2cc(C(=O)O)ccc2c1Br
Standard InChI: InChI=1S/C16H17BrO2/c1-2-3-4-5-11-6-7-12-10-13(16(18)19)8-9-14(12)15(11)17/h6-10H,2-5H2,1H3,(H,18,19)
Standard InChI Key: FWVPHYUPRFVJTC-UHFFFAOYSA-N
Associated Targets(non-human)
Glutamate [NMDA] receptor subunit epsilon 1 165 Activities
Glutamate [NMDA] receptor subunit epsilon 2 915 Activities
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Glutamate [NMDA] receptor subunit epsilon 3 367 Activities
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Glutamate [NMDA] receptor subunit epsilon 4 130 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 321.21 | Molecular Weight (Monoisotopic): 320.0412 | AlogP: 5.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.99 | CX Basic pKa: | CX LogP: 5.68 | CX LogD: 2.51 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.78 | Np Likeness Score: 0.16 |
References
| 1. Irvine MW, Fang G, Sapkota K, Burnell ES, Volianskis A, Costa BM, Culley G, Collingridge GL, Monaghan DT, Jane DE.. (2019) Investigation of the structural requirements for N-methyl-D-aspartate receptor positive and negative allosteric modulators based on 2-naphthoic acid., 164 [PMID:30622023] [10.1016/j.ejmech.2018.12.054] |
Source
Source(1):