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ID: ALA428544
Max Phase: Preclinical
Molecular Formula: C25H29N3O2
Molecular Weight: 403.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCC(=O)N1CCC(c2ccccc2)(c2nccn2C(C)c2ccccc2)CC1
Standard InChI: InChI=1S/C25H29N3O2/c1-20(21-9-5-3-6-10-21)28-18-15-26-24(28)25(22-11-7-4-8-12-22)13-16-27(17-14-25)23(29)19-30-2/h3-12,15,18,20H,13-14,16-17,19H2,1-2H3
Standard InChI Key: TXWOTCVSUZXJMH-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: 403.53 | Molecular Weight (Monoisotopic): 403.2260 | AlogP: 4.05 | #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: 5.77 | CX LogP: 3.57 | CX LogD: 3.56 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: -0.79 |
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):