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ID: ALA4534780
Max Phase: Preclinical
Molecular Formula: C19H13NO5
Molecular Weight: 335.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc2cc(/C=C/c3ccc([N+](=O)[O-])cc3)ccc2cc1O
Standard InChI: InChI=1S/C19H13NO5/c21-18-11-14-6-3-13(9-15(14)10-17(18)19(22)23)2-1-12-4-7-16(8-5-12)20(24)25/h1-11,21H,(H,22,23)/b2-1+
Standard InChI Key: BBEPYRRSSZBCMY-OWOJBTEDSA-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)
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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: 335.32 | Molecular Weight (Monoisotopic): 335.0794 | AlogP: 4.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.67 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.69 | CX Basic pKa: | CX LogP: 5.25 | CX LogD: 1.75 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.42 | Np Likeness Score: -0.15 |
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):