ID: ALA396628
Chembl Id: CHEMBL396628
PubChem CID: 44431945
Max Phase: Preclinical
Molecular Formula: C20H26O2
Molecular Weight: 298.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)cc(-c2ccc(C(C)(C)CCCO)cc2O)c1
Standard InChI: InChI=1S/C20H26O2/c1-14-10-15(2)12-16(11-14)18-7-6-17(13-19(18)22)20(3,4)8-5-9-21/h6-7,10-13,21-22H,5,8-9H2,1-4H3
Standard InChI Key: LSIFOXOHYXFJLZ-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Molecular Weight: 298.43 | Molecular Weight (Monoisotopic): 298.1933 | AlogP: 4.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.72 | CX Basic pKa: ┄ | CX LogP: 5.34 | CX LogD: 5.34 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.84 | Np Likeness Score: 0.20 |
| 1. Worm K, Zhou QJ, Stabley GJ, DeHaven RN, Dolle RE.. (2007) Biaryl cannabinoid mimetics--synthesis and structure-activity relationship., 17 (13): [PMID:17507224] [10.1016/j.bmcl.2007.04.059] |
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