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ID: ALA4216136
Max Phase: Preclinical
Molecular Formula: C19H23Cl2N3O3
Molecular Weight: 412.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1COC2CN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC(N3CCCC3)C2N1
Standard InChI: InChI=1S/C19H23Cl2N3O3/c20-13-4-3-12(7-14(13)21)8-18(26)24-9-15(23-5-1-2-6-23)19-16(10-24)27-11-17(25)22-19/h3-4,7,15-16,19H,1-2,5-6,8-11H2,(H,22,25)
Standard InChI Key: NRIIKTBFHPWWEY-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: 412.32 | Molecular Weight (Monoisotopic): 411.1116 | AlogP: 1.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.24 | CX Basic pKa: 8.04 | CX LogP: 1.57 | CX LogD: 0.84 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.82 | Np Likeness Score: -0.60 |
References
| 1. (2016) 7 (12): [10.1039/C6MD00441E] |
Source
Source(1):