| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4077833
Max Phase: Preclinical
Molecular Formula: C23H29NO2
Molecular Weight: 351.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC(C)(O)c1ccccc1
Standard InChI: InChI=1S/C23H29NO2/c1-16-21-13-17-9-10-19(25)14-20(17)22(16,2)11-12-24(21)15-23(3,26)18-7-5-4-6-8-18/h4-10,14,16,21,25-26H,11-13,15H2,1-3H3/t16-,21+,22+,23?/m0/s1
Standard InChI Key: NGEGLNLPWZDEEJ-SQEIEAQLSA-N
Associated Targets(non-human)
Kappa opioid receptor 4577 Activities
mu/kappa opioid receptor 15 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mu opioid receptor 6060 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Delta opioid receptor 3911 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 351.49 | Molecular Weight (Monoisotopic): 351.2198 | AlogP: 3.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.70 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.90 | CX Basic pKa: 10.71 | CX LogP: 3.58 | CX LogD: 1.48 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.88 | Np Likeness Score: 1.10 |
References
| 1. Pasquinucci L, Turnaturi R, Prezzavento O, Arena E, Aricò G, Georgoussi Z, Parenti R, Cantarella G, Parenti C.. (2017) Development of novel LP1-based analogues with enhanced delta opioid receptor profile., 25 (17): [PMID:28734666] [10.1016/j.bmc.2017.07.021] |
Source
Source(1):