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ID: ALA377340
Max Phase: Preclinical
Molecular Formula: C18H19N3O
Molecular Weight: 293.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cccc(-c2nncn2-c2cccc(O)c2)c1
Standard InChI: InChI=1S/C18H19N3O/c1-18(2,3)14-7-4-6-13(10-14)17-20-19-12-21(17)15-8-5-9-16(22)11-15/h4-12,22H,1-3H3
Standard InChI Key: ADWNAWYRPYHKKB-UHFFFAOYSA-N
Associated Targets(Human)
Opioid receptors; mu & delta 1530 Activities
Opioid receptors; delta & kappa 935 Activities
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Kappa opioid receptor 16155 Activities
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Mu opioid receptor 19785 Activities
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Delta opioid receptor 15096 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: 293.37 | Molecular Weight (Monoisotopic): 293.1528 | AlogP: 3.94 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.02 | CX Basic pKa: 1.74 | CX LogP: 4.04 | CX LogD: 4.04 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -1.37 |
References
| 1. Zhang Q, Keenan SM, Peng Y, Nair AC, Yu SJ, Howells RD, Welsh WJ.. (2006) Discovery of novel triazole-based opioid receptor antagonists., 49 (14): [PMID:16821764] [10.1021/jm0601250] |
Source
Source(1):