| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5289078
Max Phase: Preclinical
Molecular Formula: C19H27NO
Molecular Weight: 285.43
Associated Items:
Representations
Canonical SMILES: CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
Standard InChI: InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19-/m1/s1
Standard InChI Key: VOKSWYLNZZRQPF-MDASCCDHSA-N
Associated Targets(Human)
Sigma intracellular receptor 2 973 Activities
Mu opioid receptor 19785 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Sigma-1 receptor 3326 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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Molecule Features
| Natural Product: Yes | 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 |
|---|
Properties
| Molecular Weight: 285.43 | Molecular Weight (Monoisotopic): 285.2093 | AlogP: 3.88 | #Rotatable Bonds: 2 |
| Polar Surface Area: 23.47 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.42 | CX Basic pKa: 9.57 | CX LogP: 3.89 | CX LogD: 1.99 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.83 | Np Likeness Score: 1.75 |
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):