| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274252
Max Phase: Preclinical
Molecular Formula: C26H30ClNO3
Molecular Weight: 439.98
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@]1(c2ccc(Cl)cc2)C[C@@H]1CN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
Standard InChI: InChI=1S/C26H30ClNO3/c1-16-23-12-17-4-9-21(29)13-22(17)25(16,2)10-11-28(23)15-19-14-26(19,24(30)31-3)18-5-7-20(27)8-6-18/h4-9,13,16,19,23,29H,10-12,14-15H2,1-3H3/t16-,19+,23+,25-,26-/m0/s1
Standard InChI Key: SSKRLXLHQCKGKE-NZTYDEPOSA-N
Associated Targets(Human)
Sigma opioid receptor 6358 Activities
Mu opioid receptor 19785 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Delta opioid receptor 15096 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Kappa opioid receptor 16155 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 439.98 | Molecular Weight (Monoisotopic): 439.1914 | AlogP: 4.70 | #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: 10.41 | CX Basic pKa: 9.55 | CX LogP: 4.99 | CX LogD: 3.10 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.70 | Np Likeness Score: 1.12 |
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):