| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1162931
Max Phase: Preclinical
Molecular Formula: C20H24N4O
Molecular Weight: 336.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(O)cc1
Standard InChI: InChI=1S/C20H24N4O/c1-20(2,3)15-8-6-14(7-9-15)18-21-22-19(23(4)5)24(18)16-10-12-17(25)13-11-16/h6-13,25H,1-5H3
Standard InChI Key: ZKNXMCKPBXLKLZ-UHFFFAOYSA-N
Associated Targets(Human)
Opioid receptors; mu & delta 1530 Activities
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: 336.44 | Molecular Weight (Monoisotopic): 336.1950 | AlogP: 4.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.50 | CX Basic pKa: 2.32 | CX LogP: 4.83 | CX LogD: 4.83 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.79 | Np Likeness Score: -1.16 |
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):