| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA347104
Max Phase: Preclinical
Molecular Formula: C21H32O2
Molecular Weight: 316.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)CC21
Standard InChI: InChI=1S/C21H32O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h12-14,16-17,22H,5-11H2,1-4H3/t14?,16?,17-/m1/s1
Standard InChI Key: XKRHRBJLCLXSGE-BDVYOWHSSA-N
Associated Targets(Human)
Cannabinoid receptor 238 Activities
Associated Targets(non-human)
Oryctolagus cuniculus 11301 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 316.49 | Molecular Weight (Monoisotopic): 316.2402 | AlogP: 5.82 | #Rotatable Bonds: 4 |
| 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: 10.05 | CX Basic pKa: | CX LogP: 6.35 | CX LogD: 6.35 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.71 | Np Likeness Score: 1.90 |
References
| 1. Consroe P, Martin AR, Fish BS.. (1982) Use of a potential rabbit model for structure--behavioral activity studies of cannabinoids., 25 (5): [PMID:7086846] [10.1021/jm00347a021] |
Source
Source(1):