| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4457441
Max Phase: Preclinical
Molecular Formula: C19H16F2N4O4
Molecular Weight: 402.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCN(c2cc(F)cc(F)c2)CC1
Standard InChI: InChI=1S/C19H16F2N4O4/c20-11-7-12(21)9-14(8-11)24-3-5-25(6-4-24)18(27)17(26)22-13-1-2-15-16(10-13)29-19(28)23-15/h1-2,7-10H,3-6H2,(H,22,26)(H,23,28)
Standard InChI Key: QUPZOMBCZNJPOR-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 |
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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: 402.36 | Molecular Weight (Monoisotopic): 402.1140 | AlogP: 1.69 | #Rotatable Bonds: 2 |
| Polar Surface Area: 98.65 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.51 | CX Basic pKa: | CX LogP: 2.19 | CX LogD: 2.19 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.64 | Np Likeness Score: -1.77 |
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):