ID: ALA5266282
Chembl Id: CHEMBL5266282
Max Phase: Preclinical
Molecular Formula: C21H32O2
Molecular Weight: 316.49
Associated Items:
Canonical SMILES: C=C(C)[C@@H]1CCC(C)C[C@H]1c1c(O)cc(CCCCC)cc1O
Standard InChI: InChI=1S/C21H32O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h12-13,15,17-18,22-23H,2,5-11H2,1,3-4H3/t15?,17-,18+/m0/s1
Standard InChI Key: CODIXLGYYWMJFS-XSRYCBBQSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 316.49 | Molecular Weight (Monoisotopic): 316.2402 | AlogP: 5.93 | #Rotatable Bonds: 6 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.82 | CX Basic pKa: ┄ | CX LogP: 6.73 | CX LogD: 6.73 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.50 | Np Likeness Score: 1.62 |
| 1. Li H, Liu Y, Tian D, Tian L, Ju X, Qi L, Wang Y, Liang C.. (2020) Overview of cannabidiol (CBD) and its analogues: Structures, biological activities, and neuroprotective mechanisms in epilepsy and Alzheimer's disease., 192 [PMID:32109623] [10.1016/j.ejmech.2020.112163] |
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