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ID: ALA306450
Max Phase: Preclinical
Molecular Formula: C18H25NO
Molecular Weight: 271.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C2(N3CC=CCC3)CCCCC2)c1
Standard InChI: InChI=1S/C18H25NO/c1-20-17-10-8-9-16(15-17)18(11-4-2-5-12-18)19-13-6-3-7-14-19/h3,6,8-10,15H,2,4-5,7,11-14H2,1H3
Standard InChI Key: GEROUNQRWVLTGA-UHFFFAOYSA-N
Associated Targets(non-human)
Glutamate [NMDA] receptor subunit epsilon 3 367 Activities
Rattus norvegicus 775804 Activities
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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 |
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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: 271.40 | Molecular Weight (Monoisotopic): 271.1936 | AlogP: 4.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 12.47 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.40 | CX LogP: 4.12 | CX LogD: 2.14 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: 0.27 |
References
| 1. Thurkauf A, de Costa B, Mattson MV, France CP, Price MT, Olney JW, Woods JH, Jacobson AE, Rice KC.. (1990) Synthesis, phencyclidine-like pharmacology, and antiischemic potential of meta-substituted 1-(1-phenylcyclohexyl)-1,2,3,6-tetrahydropyridines., 33 (8): [PMID:2374147] [10.1021/jm00170a027] |
Source
Source(1):