| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281620
Max Phase: Preclinical
Molecular Formula: C21H30O
Molecular Weight: 298.47
Associated Items:
Representations
Canonical SMILES: CCC(C)(C)c1ccc2c(c1)OC(C)(C)C1CC=C(C)CC21
Standard InChI: InChI=1S/C21H30O/c1-7-20(3,4)15-9-10-16-17-12-14(2)8-11-18(17)21(5,6)22-19(16)13-15/h8-10,13,17-18H,7,11-12H2,1-6H3
Standard InChI Key: YSHKYTNQWIZJFW-UHFFFAOYSA-N
Associated Targets(Human)
CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)
Associated Targets(non-human)
Cnr1 Cannabinoid CB1 receptor (3458 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: 298.47 | Molecular Weight (Monoisotopic): 298.2297 | AlogP: 5.99 | #Rotatable Bonds: 2 |
| Polar Surface Area: 9.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.95 | CX LogD: 5.95 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.61 | Np Likeness Score: 1.28 |
References
| 1. Mangiatordi GF, Intranuovo F, Delre P, Abatematteo FS, Abate C, Niso M, Creanza TM, Ancona N, Stefanachi A, Contino M.. (2020) Cannabinoid Receptor Subtype 2 (CB2R) in a Multitarget Approach: Perspective of an Innovative Strategy in Cancer and Neurodegeneration., 63 (23.0): [PMID:33094613] [10.1021/acs.jmedchem.0c01357] |
Source
Source(1):