| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4218965
Max Phase: Preclinical
Molecular Formula: C24H33Cl2N3O2
Molecular Weight: 466.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccc(Cl)c(Cl)c1)N1CCOC2CN(C3CCCC3)CC(N3CCCC3)C21
Standard InChI: InChI=1S/C24H33Cl2N3O2/c25-19-8-7-17(13-20(19)26)14-23(30)29-11-12-31-22-16-28(18-5-1-2-6-18)15-21(24(22)29)27-9-3-4-10-27/h7-8,13,18,21-22,24H,1-6,9-12,14-16H2
Standard InChI Key: ISTHWBPBSVTWJL-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: 466.45 | Molecular Weight (Monoisotopic): 465.1950 | AlogP: 3.85 | #Rotatable Bonds: 4 |
| 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: 8.91 | CX LogP: 4.05 | CX LogD: 2.52 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.68 | Np Likeness Score: -0.65 |
References
| 1. (2016) 7 (12): [10.1039/C6MD00441E] |
Source
Source(1):