| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA56702
Max Phase: Preclinical
Molecular Formula: C23H29N3O
Molecular Weight: 363.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1nc2ccccc2n1CCCCN1CCC(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C23H29N3O/c27-23-24-21-10-4-5-11-22(21)26(23)15-7-6-14-25-16-12-20(13-17-25)18-19-8-2-1-3-9-19/h1-5,8-11,20H,6-7,12-18H2,(H,24,27)
Standard InChI Key: ABCOHFBPWOQNCA-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 |
|---|
Properties
| Molecular Weight: 363.51 | Molecular Weight (Monoisotopic): 363.2311 | AlogP: 4.48 | #Rotatable Bonds: 7 |
| 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: 12.50 | CX Basic pKa: 9.79 | CX LogP: 5.18 | CX LogD: 2.80 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.63 | Np Likeness Score: -0.96 |
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):