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ID: ALA392477
Max Phase: Preclinical
Molecular Formula: C24H27N3O2
Molecular Weight: 389.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
Standard InChI: InChI=1S/C24H27N3O2/c1-29-19-22(28)26-15-12-24(13-16-26,21-10-6-3-7-11-21)23-25-14-17-27(23)18-20-8-4-2-5-9-20/h2-11,14,17H,12-13,15-16,18-19H2,1H3
Standard InChI Key: XESIYKHUDOXYHW-UHFFFAOYSA-N
Associated Targets(Human)
Delta opioid receptor 15096 Activities
Mu opioid receptor 19785 Activities
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Kappa opioid receptor 16155 Activities
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Opioid receptors; mu & delta 1530 Activities
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Opioid receptors; delta & kappa 935 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: 389.50 | Molecular Weight (Monoisotopic): 389.2103 | AlogP: 3.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 47.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.80 | CX LogP: 3.16 | CX LogD: 3.15 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: -0.82 |
References
| 1. Trabanco AA, Aerts N, Alvarez RM, Andrés JI, Boeckx I, Fernández J, Gómez A, Janssens FE, Leenaerts JE, De Lucas AI, Matesanz E, Steckler T, Pullan S.. (2007) 4-Phenyl-4-[1H-imidazol-2-yl]-piperidine derivatives as non-peptidic selective delta-opioid agonists with potential anxiolytic/antidepressant properties. Part 2., 17 (14): [PMID:17512730] [10.1016/j.bmcl.2007.05.012] |
Source
Source(1):