| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA117533
Max Phase: Preclinical
Molecular Formula: C24H26N2
Molecular Weight: 342.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C(#Cc1ccc2cc[nH]c2c1)CCN1CCC(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C24H26N2/c1-2-6-20(7-3-1)18-22-12-16-26(17-13-22)15-5-4-8-21-9-10-23-11-14-25-24(23)19-21/h1-3,6-7,9-11,14,19,22,25H,5,12-13,15-18H2
Standard InChI Key: BMYDNQTXJRAKSD-UHFFFAOYSA-N
Associated Targets(non-human)
Glutamate [NMDA] receptor subunit epsilon 3 367 Activities
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: 342.49 | Molecular Weight (Monoisotopic): 342.2096 | AlogP: 4.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 19.03 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.00 | CX LogP: 5.49 | CX LogD: 3.89 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: -0.52 |
References
| 1. Wright JL, Gregory TF, Kesten SR, Boxer PA, Serpa KA, Meltzer LT, Wise LD, Espitia SA, Konkoy CS, Whittemore ER, Woodward RM.. (2000) Subtype-selective N-methyl-D-aspartate receptor antagonists: synthesis and biological evaluation of 1-(heteroarylalkynyl)-4-benzylpiperidines., 43 (18): [PMID:10978188] [10.1021/jm000023o] |
Source
Source(1):