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ID: ALA4531020
Max Phase: Preclinical
Molecular Formula: C18H22O2
Molecular Weight: 270.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)CCC(C)c1ccc2cc(C(=O)O)ccc2c1
Standard InChI: InChI=1S/C18H22O2/c1-12(2)4-5-13(3)14-6-7-16-11-17(18(19)20)9-8-15(16)10-14/h6-13H,4-5H2,1-3H3,(H,19,20)
Standard InChI Key: AXDZULJTTMUVHU-UHFFFAOYSA-N
Associated Targets(non-human)
Grin2a Glutamate [NMDA] receptor subunit epsilon 1 (165 Activities)
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)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 270.37 | Molecular Weight (Monoisotopic): 270.1620 | AlogP: 5.08 | #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: 5.49 | CX LogD: 2.32 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.82 | Np Likeness Score: 0.21 |
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):