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ID: ALA4452216
Max Phase: Preclinical
Molecular Formula: C17H20O2
Molecular Weight: 256.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)CCCc1ccc2cc(C(=O)O)ccc2c1
Standard InChI: InChI=1S/C17H20O2/c1-12(2)4-3-5-13-6-7-15-11-16(17(18)19)9-8-14(15)10-13/h6-12H,3-5H2,1-2H3,(H,18,19)
Standard InChI Key: ZQLORCYRMVILSV-UHFFFAOYSA-N
Associated Targets(Human)
GRIN2D Tclin Glutamate [NMDA] receptor subunit epsilon 4 (26 Activities)
GRIN2A Tclin Glutamate [NMDA] receptor subunit epsilon 1 (112 Activities)
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GRIN2B Tclin Glutamate [NMDA] receptor subunit epsilon 2 (467 Activities)
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GRIN2C Tclin Glutamate [NMDA] receptor subunit epsilon 3 (47 Activities)
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Associated Targets(non-human)
Grin2a Glutamate [NMDA] receptor subunit epsilon 1 (165 Activities)
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Grin2b Glutamate [NMDA] receptor subunit epsilon 2 (915 Activities)
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Grin2c Glutamate [NMDA] receptor subunit epsilon 3 (367 Activities)
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Grin2d Glutamate [NMDA] receptor subunit epsilon 4 (130 Activities)
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Grin1 Glutamate NMDA receptor; Grin1/Grin2a (798 Activities)
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Grin1 Glutamate NMDA receptor; Grin1/Grin2b (1028 Activities)
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Grin1 Glutamate NMDA receptor; Grin1/Grin2c (1127 Activities)
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Grin1 Ionotropic glutamate receptor NMDA 1/2D (870 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: 256.34 | Molecular Weight (Monoisotopic): 256.1463 | AlogP: 4.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.99 | CX Basic pKa: | CX LogP: 5.20 | CX LogD: 2.03 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.85 | Np Likeness Score: 0.27 |
References
| 1. Burnell ES, Irvine M, Fang G, Sapkota K, Jane DE, Monaghan DT.. (2018) Positive and Negative Allosteric Modulators of N-Methyl-d-aspartate (NMDA) Receptors: Structure-Activity Relationships and Mechanisms of Action., 62 (1): [PMID:29446949] [10.1021/acs.jmedchem.7b01640] |
| 2. 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):