| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA293491
Max Phase: Preclinical
Molecular Formula: C22H26FN3O
Molecular Weight: 367.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1nc2ccccc2n1CCCN1CCC(Cc2ccc(F)cc2)CC1
Standard InChI: InChI=1S/C22H26FN3O/c23-19-8-6-17(7-9-19)16-18-10-14-25(15-11-18)12-3-13-26-21-5-2-1-4-20(21)24-22(26)27/h1-2,4-9,18H,3,10-16H2,(H,24,27)
Standard InChI Key: UXHLMDWIXZZQFP-UHFFFAOYSA-N
Associated Targets(non-human)
Grin3a Glutamate [NMDA] receptor subunit 3A (29 Activities)
Grin2c Glutamate [NMDA] receptor subunit epsilon 3 (367 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: Small molecule | 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: 367.47 | Molecular Weight (Monoisotopic): 367.2060 | AlogP: 4.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 41.29 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.49 | CX Basic pKa: 9.61 | CX LogP: 4.80 | CX LogD: 2.59 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -1.28 |
References
| 1. Schelkun RM, Yuen PW, Serpa K, Meltzer LT, Wise LD, Whittemore ER, Woodward RM.. (2000) Subtype-selective N-methyl-D-aspartate receptor antagonists: benzimidazalone and hydantoin as phenol replacements., 43 (9): [PMID:10794706] [10.1021/jm990537r] |
Source
Source(1):