| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4216717
Max Phase: Preclinical
Molecular Formula: C23H33Cl2N3O2
Molecular Weight: 454.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN1CC2OCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2C(N2CCCC2)C1
Standard InChI: InChI=1S/C23H33Cl2N3O2/c1-2-3-8-26-15-20(27-9-4-5-10-27)23-21(16-26)30-12-11-28(23)22(29)14-17-6-7-18(24)19(25)13-17/h6-7,13,20-21,23H,2-5,8-12,14-16H2,1H3
Standard InChI Key: DPWVWCNYLHIEJF-UHFFFAOYSA-N
Associated Targets(non-human)
Delta opioid receptor 3911 Activities
Mu opioid receptor 3620 Activities
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Kappa opioid receptor 4577 Activities
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Sigma-1 receptor 3326 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Sigma intracellular receptor 2 922 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: 454.44 | Molecular Weight (Monoisotopic): 453.1950 | AlogP: 3.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 36.02 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.83 | CX LogP: 4.02 | CX LogD: 2.57 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -0.90 |
References
| 1. (2016) 7 (12): [10.1039/C6MD00441E] |
Source
Source(1):