| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4438058
Max Phase: Preclinical
Molecular Formula: C20H20N4O5
Molecular Weight: 396.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(N2CCN(C(=O)C(=O)Nc3ccc4[nH]c(=O)oc4c3)CC2)cc1
Standard InChI: InChI=1S/C20H20N4O5/c1-28-15-5-3-14(4-6-15)23-8-10-24(11-9-23)19(26)18(25)21-13-2-7-16-17(12-13)29-20(27)22-16/h2-7,12H,8-11H2,1H3,(H,21,25)(H,22,27)
Standard InChI Key: WXSVTYJVIMSXCL-UHFFFAOYSA-N
Associated Targets(non-human)
Grin2b Glutamate [NMDA] receptor subunit epsilon 2 (915 Activities)
Grin2b Glutamate [NMDA] receptor subunit epsilon 2 (68 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Rattus norvegicus (775804 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 |
|---|
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: 396.40 | Molecular Weight (Monoisotopic): 396.1434 | AlogP: 1.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 107.88 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.51 | CX Basic pKa: 3.99 | CX LogP: 1.75 | CX LogD: 1.75 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: -1.57 |
References
| 1. Anan K, Masui M, Tazawa A, Tomida M, Haga Y, Kume M, Yamamoto S, Shinohara S, Tsuji H, Shimada S, Yagi S, Hasebe N, Kai H.. (2019) Discovery of NR2B-selective antagonists via scaffold hopping and pharmacokinetic profile optimization., 29 (9): [PMID:30833109] [10.1016/j.bmcl.2019.02.017] |
Source
Source(1):