| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4447266
Max Phase: Preclinical
Molecular Formula: C28H21Br2N3O4
Molecular Weight: 623.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1ccc(Br)cc1
Standard InChI: InChI=1S/C28H21Br2N3O4/c29-18-8-6-16(7-9-18)23-15-22(32-33(23)24(34)12-13-25(35)36)27-26(17-4-2-1-3-5-17)20-14-19(30)10-11-21(20)31-28(27)37/h1-11,14,23H,12-13,15H2,(H,31,37)(H,35,36)
Standard InChI Key: VXQKNIKPZQKQEY-UHFFFAOYSA-N
Associated Targets(Human)
GRIN2A Tclin Glutamate [NMDA] receptor subunit epsilon 1 (112 Activities)
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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GRIN2D Tclin Glutamate [NMDA] receptor subunit epsilon 4 (26 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 623.30 | Molecular Weight (Monoisotopic): 620.9899 | AlogP: 6.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.83 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.84 | CX Basic pKa: | CX LogP: 5.68 | CX LogD: 2.44 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.26 | Np Likeness Score: -0.70 |
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] |
Source
Source(1):