| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4470870
Max Phase: Preclinical
Molecular Formula: C22H32O2
Molecular Weight: 328.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
Standard InChI: InChI=1S/C22H32O2/c1-7-10-21(3,4)15-12-18(23)20-16-11-14(2)8-9-17(16)22(5,6)24-19(20)13-15/h11-13,16-17,23H,7-10H2,1-6H3/t16-,17-/m1/s1
Standard InChI Key: PUVVGIGIGIJDPB-IAGOWNOFSA-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: 328.50 | Molecular Weight (Monoisotopic): 328.2402 | AlogP: 6.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.30 | CX Basic pKa: | CX LogP: 6.09 | CX LogD: 6.08 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: 1.91 |
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):