ID: ALA3402653
Chembl Id: CHEMBL3402653
PubChem CID: 50919314
Max Phase: Preclinical
Molecular Formula: C21H30O
Molecular Weight: 298.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1ccc(CCCCC)cc1O
Standard InChI: InChI=1S/C21H30O/c1-5-6-7-8-17-10-12-19(21(22)14-17)20-13-16(4)9-11-18(20)15(2)3/h10,12-14,18,20,22H,2,5-9,11H2,1,3-4H3/t18-,20+/m0/s1
Standard InChI Key: OANGEIYPAQYPQV-AZUAARDMSA-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: Small molecule | 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: 298.47 | Molecular Weight (Monoisotopic): 298.2297 | AlogP: 6.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.39 | CX Basic pKa: ┄ | CX LogP: 6.63 | CX LogD: 6.62 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.49 | Np Likeness Score: 1.74 |
| 1. Burstein S.. (2015) Cannabidiol (CBD) and its analogs: a review of their effects on inflammation., 23 (7): [PMID:25703248] [10.1016/j.bmc.2015.01.059] |
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