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ID: ALA1169564
Max Phase: Preclinical
Molecular Formula: C18H25N
Molecular Weight: 255.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc([C@@H](C2CC3CC3C2)N2CCCCC2)cc1
Standard InChI: InChI=1S/C18H25N/c1-3-7-14(8-4-1)18(19-9-5-2-6-10-19)17-12-15-11-16(15)13-17/h1,3-4,7-8,15-18H,2,5-6,9-13H2/t15?,16?,17?,18-/m0/s1
Standard InChI Key: ZNUHCCMRLCJRTH-HLYMMOCJSA-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: 255.41 | Molecular Weight (Monoisotopic): 255.1987 | AlogP: 4.26 | #Rotatable Bonds: 3 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.39 | CX LogP: 4.16 | CX LogD: 1.29 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.78 | Np Likeness Score: 0.09 |
References
| 1. de Costa BR, George C, Burke TR, Rafferty MF, Contreras PC, Mick SJ, Jacobson AE, Rice KC.. (1988) Synthesis, configuration, and evaluation of two conformationally restrained analogues of phencyclidine., 31 (8): [PMID:3397994] [10.1021/jm00403a014] |
Source
Source(1):