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ID: ALA119524
Max Phase: Preclinical
Molecular Formula: C20H28N2O2
Molecular Weight: 328.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)CCCC2=O
Standard InChI: InChI=1S/C20H28N2O2/c1-21(2)14-17-7-3-4-11-22(17)20(24)13-15-9-10-18-16(12-15)6-5-8-19(18)23/h9-10,12,17H,3-8,11,13-14H2,1-2H3/t17-/m0/s1
Standard InChI Key: JTFLWBZDYNOXOR-KRWDZBQOSA-N
Associated Targets(non-human)
Mus musculus (284745 Activities)
Oprk1 Kappa opioid receptor (991 Activities)
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Oprm1 Mu opioid receptor (1674 Activities)
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Oprd1 Delta opioid receptor (3127 Activities)
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Sigmar1 Sigma opioid receptor (160 Activities)
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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: 328.46 | Molecular Weight (Monoisotopic): 328.2151 | AlogP: 2.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 40.62 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.71 | CX LogP: 2.49 | CX LogD: 1.16 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: -0.74 |
References
| 1. Giardina G, Clarke GD, Dondio G, Petrone G, Sbacchi M, Vecchietti V.. (1994) Selective kappa-opioid agonists: synthesis and structure-activity relationships of piperidines incorporating on oxo-containing acyl group., 37 (21): [PMID:7932577] [10.1021/jm00047a006] |
Source
Source(1):