| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA391133
Max Phase: Preclinical
Molecular Formula: C23H31NO2
Molecular Weight: 353.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)CCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1
Standard InChI: InChI=1S/C23H31NO2/c1-16-12-17(2)14-18(13-16)20-10-9-19(15-21(20)25)23(3,4)11-7-6-8-22(26)24-5/h9-10,12-15,25H,6-8,11H2,1-5H3,(H,24,26)
Standard InChI Key: AOKBDJJFRJTNHT-UHFFFAOYSA-N
Associated Targets(Human)
Cannabinoid CB1 receptor 20913 Activities
Cannabinoid CB2 receptor 16942 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cannabinoid receptor 238 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
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: 353.51 | Molecular Weight (Monoisotopic): 353.2355 | AlogP: 5.26 | #Rotatable Bonds: 7 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.72 | CX Basic pKa: | CX LogP: 5.76 | CX LogD: 5.76 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: -0.17 |
References
| 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] |
Source
Source(1):