| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4467282
Max Phase: Preclinical
Molecular Formula: C26H34N2O
Molecular Weight: 390.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCCCC1Cn1cc(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
Standard InChI: InChI=1S/C26H34N2O/c1-27-9-5-4-6-21(27)16-28-17-23(22-7-2-3-8-24(22)28)25(29)26-13-18-10-19(14-26)12-20(11-18)15-26/h2-3,7-8,17-21H,4-6,9-16H2,1H3
Standard InChI Key: JRECAXBHMULNJQ-UHFFFAOYSA-N
Associated Targets(non-human)
Cannabinoid CB2 receptor 862 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 390.57 | Molecular Weight (Monoisotopic): 390.2671 | AlogP: 5.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 25.24 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.62 | CX LogP: 5.39 | CX LogD: 4.15 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.64 | Np Likeness Score: -0.46 |
References
| 1. Tan L, Yan W, McCorvy JD, Cheng J.. (2018) Biased Ligands of G Protein-Coupled Receptors (GPCRs): Structure-Functional Selectivity Relationships (SFSRs) and Therapeutic Potential., 61 (22): [PMID:29939744] [10.1021/acs.jmedchem.8b00435] |
Source
Source(1):