| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5276035
Max Phase: Preclinical
Molecular Formula: C26H31NO3
Molecular Weight: 405.54
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@]1(c2ccccc2)C[C@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
Standard InChI: InChI=1S/C26H31NO3/c1-17-23-13-18-9-10-21(28)14-22(18)25(17,2)11-12-27(23)16-20-15-26(20,24(29)30-3)19-7-5-4-6-8-19/h4-10,14,17,20,23,28H,11-13,15-16H2,1-3H3/t17-,20+,23+,25-,26-/m1/s1
Standard InChI Key: ZQZLNUMNWMAXIZ-SVLVZLANSA-N
Associated Targets(Human)
Sigma opioid receptor 6358 Activities
Mu opioid receptor 19785 Activities
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Delta opioid receptor 15096 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Kappa opioid receptor 16155 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: | 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 |
|---|
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: 405.54 | Molecular Weight (Monoisotopic): 405.2304 | AlogP: 4.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.77 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.44 | CX Basic pKa: 9.62 | CX LogP: 4.35 | CX LogD: 2.41 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.78 | Np Likeness Score: 1.34 |
References
| 1. Turnaturi R, Montenegro L, Marrazzo A, Parenti R, Pasquinucci L, Parenti C.. (2018) Benzomorphan skeleton, a versatile scaffold for different targets: A comprehensive review., 155 [PMID:29908442] [10.1016/j.ejmech.2018.06.017] |
Source
Source(1):