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ID: ALA4578808
Max Phase: Preclinical
Molecular Formula: C17H20O3
Molecular Weight: 272.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)CCCc1ccc2cc(C(=O)O)c(O)cc2c1
Standard InChI: InChI=1S/C17H20O3/c1-11(2)4-3-5-12-6-7-13-9-15(17(19)20)16(18)10-14(13)8-12/h6-11,18H,3-5H2,1-2H3,(H,19,20)
Standard InChI Key: QYEFHJXDFYHPEZ-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: 272.34 | Molecular Weight (Monoisotopic): 272.1412 | AlogP: 4.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.69 | CX Basic pKa: | CX LogP: 5.55 | CX LogD: 2.04 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.86 | Np Likeness Score: 0.48 |
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):