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ID: ALA4215892
Max Phase: Preclinical
Molecular Formula: C20H27Cl2N3O2
Molecular Weight: 412.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CC2OCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2C(N2CCCC2)C1
Standard InChI: InChI=1S/C20H27Cl2N3O2/c1-23-12-17(24-6-2-3-7-24)20-18(13-23)27-9-8-25(20)19(26)11-14-4-5-15(21)16(22)10-14/h4-5,10,17-18,20H,2-3,6-9,11-13H2,1H3
Standard InChI Key: DCWGNIFKBNPDLA-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
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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: 412.36 | Molecular Weight (Monoisotopic): 411.1480 | AlogP: 2.54 | #Rotatable Bonds: 3 |
| 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: 8.71 | CX LogP: 2.69 | CX LogD: 1.36 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.76 | Np Likeness Score: -0.63 |
References
| 1. (2016) 7 (12): [10.1039/C6MD00441E] |
Source
Source(1):